@prefix : <http://emmo.info/CIF-ontology/ontology/cif_core#> .
@prefix cif-: <http://emmo.info/emmo/cif-ddl#> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<http://emmo.info/CIF-ontology/ontology/cif_core> a owl:Ontology ;
    rdfs:comment "Generated with dic2owl from cif_core.dic"^^xsd:string ;
    owl:imports <http://emmo.info/emmo/cif-ddl> .

:_atom_analytical.analyte a owl:Class ;
    :prefLabel "_atom_analytical.analyte"@en ;
    cif-:_definition.id "_atom_analytical.analyte"@en ;
    cif-:_definition.update "2022-11-19"@en ;
    cif-:_description.text """
    Symbol of the element for which a particular composition
    refers to, as given by _atom_analytical.analyte_mass_percent."""@en ;
    cif-:_enumeration_set.detail "['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']"@en ;
    cif-:_enumeration_set.state "['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']"@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.object_id "analyte"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_atom_analytical.analyte_mass_percent a owl:Class ;
    :prefLabel "_atom_analytical.analyte_mass_percent"@en ;
    cif-:_definition.id "_atom_analytical.analyte_mass_percent"@en ;
    cif-:_definition.update "2022-11-19"@en ;
    cif-:_description.text """
    Mass percentage of the analyte element derived from elemental analysis."""@en ;
    cif-:_enumeration.range "0.0:100.0"@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.object_id "analyte_mass_percent"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_analytical.analyte_mass_percent_su a owl:Class ;
    :prefLabel "_atom_analytical.analyte_mass_percent_su"@en ;
    cif-:_definition.id "_atom_analytical.analyte_mass_percent_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_analytical.analyte_mass_percent."""@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.linked_item_id "_atom_analytical.analyte_mass_percent"@en ;
    cif-:_name.object_id "analyte_mass_percent_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_analytical.chemical_species a owl:Class ;
    :prefLabel "_atom_analytical.chemical_species"@en ;
    cif-:_definition.id "_atom_analytical.chemical_species"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Chemical formula of the species for which the corresponding
    _atom_analytical.chemical_species_mass_percent refers.

    The following rules apply in the construction of the formula:

    1. Only recognized element symbols may be used.

    2. The first element corresponds to the analyte. The remaining
       elements should be given in alphabetical order by symbol.

    3. Each element symbol is followed by a 'count' number. A count of
       '1' may be omitted.

    4. A space or parenthesis must separate each cluster of (element
       symbol + count). A formula cannot begin with a paranthesis.

    5. Where a group of elements is enclosed in parentheses, the
       multiplier for the group must follow the closing parentheses.
       That is, all element and group multipliers are assumed to be
       printed as subscripted numbers."""@en ;
    cif-:_description_example.case "['Fe2 O3', 'Li', 'Si O2', 'Ca S O4 (H2 O)2']"@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.object_id "chemical_species"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_atom_analytical.chemical_species_mass_percent a owl:Class ;
    :prefLabel "_atom_analytical.chemical_species_mass_percent"@en ;
    cif-:_definition.id "_atom_analytical.chemical_species_mass_percent"@en ;
    cif-:_definition.update "2022-11-19"@en ;
    cif-:_description.text """
    Mass percentage of the chemical species given in
    _atom_analytical.chemical_species as derived from elemental analysis.

    This is most often used in elemental compositions determined by XRF,
    where elements are reported as equivalent mass percentages of their
    relevant oxide. For example: Al is reported as Al2O3, P is reported
    as P2O5."""@en ;
    cif-:_enumeration.range "0.0:100.0"@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.object_id "chemical_species_mass_percent"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_analytical.chemical_species_mass_percent_su a owl:Class ;
    :prefLabel "_atom_analytical.chemical_species_mass_percent_su"@en ;
    cif-:_definition.id "_atom_analytical.chemical_species_mass_percent_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_analytical.chemical_species_mass_percent."""@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.linked_item_id "_atom_analytical.chemical_species_mass_percent"@en ;
    cif-:_name.object_id "chemical_species_mass_percent_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_analytical.id a owl:Class ;
    :prefLabel "_atom_analytical.id"@en ;
    cif-:_definition.id "_atom_analytical.id"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    Arbitrary label uniquely identifying a single composition value."""@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_atom_analytical.meas_id a owl:Class ;
    :prefLabel "_atom_analytical.meas_id"@en ;
    cif-:_definition.id "_atom_analytical.meas_id"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    Arbitrary label identifying the source of an elemental composition.
    This code must match the _atom_analytical_source.id of the associated
    technique in the analytical source list."""@en ;
    cif-:_name.category_id "atom_analytical"@en ;
    cif-:_name.linked_item_id "_atom_analytical_source.id"@en ;
    cif-:_name.object_id "meas_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_atom_analytical_mass_loss.id a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.id"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.id"@en ;
    cif-:_definition.update "2022-11-21"@en ;
    cif-:_description.text """
    Arbitrary label uniquely identifying the source of an elemental
    composition value. This value is used by _atom_analytical.meas_id
    to link individual composition values to their corresponding
    technique of determination."""@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_atom_analytical_mass_loss.meas_id a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.meas_id"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.meas_id"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    Arbitrary label identifying the source of an elemental composition.
    This code must match the _atom_analytical_source.id of the associated
    technique in the analytical source list."""@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.linked_item_id "_atom_analytical_source.id"@en ;
    cif-:_name.object_id "meas_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_atom_analytical_mass_loss.percent a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.percent"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.percent"@en ;
    cif-:_definition.update "2022-11-21"@en ;
    cif-:_description.text """
    Mass lost by the specimen during specimen preparation expressed
    as a percentage. The temperature at which the mass loss was recorded
    is given by _atom_analytical_mass_loss.temperature. A mass gain
    is represented by a negative value.

    This data name would be used to record mass loss on drying, or mass
    loss on ignition, during, for example, fusion bead preparation for
    XRF analysis."""@en ;
    cif-:_description_example.case "['12.5', '-7.2']"@en ;
    cif-:_description_example.detail "['\\n         Represents a mass loss of 12.5 wt% upon exposure of the specimen\\n         to the temperature given in _atom_analytical_mass_loss.temperature.', '\\n         Represents a mass gain of 7.2 wt% upon exposure of the specimen\\n         to the temperature given in _atom_analytical_mass_loss.temperature.']"@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.object_id "percent"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_analytical_mass_loss.percent_su a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.percent_su"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.percent_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_analytical_mass_loss.percent."""@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.linked_item_id "_atom_analytical_mass_loss.percent"@en ;
    cif-:_name.object_id "percent_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_analytical_mass_loss.special_details a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.special_details"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.special_details"@en ;
    cif-:_definition.update "2022-11-21"@en ;
    cif-:_description.text """
    Text describing the conditions under which the data were collected
    that are not able to be captured using other data names
    within the ATOM_ANALYTICAL_MASS_LOSS category."""@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_analytical_mass_loss.temperature a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.temperature"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.temperature"@en ;
    cif-:_definition.update "2022-11-21"@en ;
    cif-:_description.text """
    The temperature, in kelvin, at which the mass loss was recorded
    as given by _atom_analytical_mass_loss.percent.

    This would be used to record the temperature of drying or ignition,
    during, for example, fusion bead preparation for XRF analysis."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.object_id "temperature"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_atom_analytical_mass_loss.temperature_su a owl:Class ;
    :prefLabel "_atom_analytical_mass_loss.temperature_su"@en ;
    cif-:_definition.id "_atom_analytical_mass_loss.temperature_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_analytical_mass_loss.temperature."""@en ;
    cif-:_name.category_id "atom_analytical_mass_loss"@en ;
    cif-:_name.linked_item_id "_atom_analytical_mass_loss.temperature"@en ;
    cif-:_name.object_id "analysis_temperature_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_analytical_source.equipment_make a owl:Class ;
    :prefLabel "_atom_analytical_source.equipment_make"@en ;
    cif-:_definition.id "_atom_analytical_source.equipment_make"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    The make, model or name of the equipment used to determine the
    elemental composition."""@en ;
    cif-:_description_example.case "['Bruker', 'ELEMISSION', 'Thermo Fisher Scientific']"@en ;
    cif-:_name.category_id "atom_analytical_source"@en ;
    cif-:_name.object_id "equipment_make"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_analytical_source.id a owl:Class ;
    :prefLabel "_atom_analytical_source.id"@en ;
    cif-:_definition.id "_atom_analytical_source.id"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    Arbitrary label uniquely identifying the source of an elemental
    composition value. This value is used by _atom_analytical.meas_id
    to link individual composition values to their corresponding
    technique of determination."""@en ;
    cif-:_name.category_id "atom_analytical_source"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_atom_analytical_source.special_details a owl:Class ;
    :prefLabel "_atom_analytical_source.special_details"@en ;
    cif-:_definition.id "_atom_analytical_source.special_details"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    Text describing the equipment or conditions under which the
    data were collected that are not able to be captured using
    _atom_analytical_source.equipment_make or
    _atom_analytical_source.technique."""@en ;
    cif-:_description_example.case "['\\n       XRF utilising a WDS detector system calibrated for the analysis\\n       of iron ores.', '\\n       Laser Induced Breakdown Spectroscopy. Measurements carried out\\n       by commercial laboratory, report #P90.', '\\n       Detector calibrated following Smith (2018).']"@en ;
    cif-:_name.category_id "atom_analytical_source"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_analytical_source.technique a owl:Class ;
    :prefLabel "_atom_analytical_source.technique"@en ;
    cif-:_definition.id "_atom_analytical_source.technique"@en ;
    cif-:_definition.update "2022-11-18"@en ;
    cif-:_description.text """
    Succinct text or acronym describing the experimental technique used
    to find the elemental composition.

    If further details are required to properly describe the experimental
    technique, or the given acronym is not in common use, use
    _atom_analytical_source.special_details."""@en ;
    cif-:_description_example.case "['XRF', 'LIBS', 'ICP OES']"@en ;
    cif-:_name.category_id "atom_analytical_source"@en ;
    cif-:_name.object_id "technique"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_scat_versus_stol.atom_type a owl:Class ;
    :prefLabel "_atom_scat_versus_stol.atom_type"@en ;
    cif-:_definition.id "_atom_scat_versus_stol.atom_type"@en ;
    cif-:_definition.update "2023-07-05"@en ;
    cif-:_description.text """
    The identity of the atom specie(s) representing this atom type.
    See _atom_type.symbol for further details."""@en ;
    cif-:_name.category_id "atom_scat_versus_stol"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "atom_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_atom_scat_versus_stol.scat_value a owl:Class ;
    :prefLabel "_atom_scat_versus_stol.scat_value"@en ;
    cif-:_definition.id "_atom_scat_versus_stol.scat_value"@en ;
    cif-:_definition.update "2023-07-05"@en ;
    cif-:_description.text """
    The value of the scattering factor of a particular atom type at a particular
    stol value."""@en ;
    cif-:_name.category_id "atom_scat_versus_stol"@en ;
    cif-:_name.object_id "scat_value"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "electrons"@en ;
    rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL,
        cif-:Assigned,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_scat_versus_stol.scat_value_su a owl:Class ;
    :prefLabel "_atom_scat_versus_stol.scat_value_su"@en ;
    cif-:_definition.id "_atom_scat_versus_stol.scat_value_su"@en ;
    cif-:_definition.update "2023-07-05"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_scat_versus_stol.scat_value."""@en ;
    cif-:_name.category_id "atom_scat_versus_stol"@en ;
    cif-:_name.linked_item_id "_atom_scat_versus_stol.scat_value"@en ;
    cif-:_name.object_id "scat_value_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "electrons"@en ;
    rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_scat_versus_stol.stol_value a owl:Class ;
    :prefLabel "_atom_scat_versus_stol.stol_value"@en ;
    cif-:_definition.id "_atom_scat_versus_stol.stol_value"@en ;
    cif-:_definition.update "2023-07-05"@en ;
    cif-:_description.text """
    The value of sin(θ)/λ (sin theta over lambda, stol) to which the
    accompanying atom symbol and scattering factor value correspond to.

    A regularly spaced grid is strongly recommended."""@en ;
    cif-:_name.category_id "atom_scat_versus_stol"@en ;
    cif-:_name.object_id "stol_value"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_site.ADP_type a owl:Class ;
    :prefLabel "_atom_site.ADP_type"@en ;
    cif-:_alias.definition_id "['_atom_site_ADP_type', '_atom_site_thermal_displace_type', '_atom_site.thermal_displace_type']"@en ;
    cif-:_definition.id "_atom_site.ADP_type"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Code for type of atomic displacement parameters used for the site."""@en ;
    cif-:_enumeration_set.detail "['Anisotropic Uij.', 'Isotropic U.', 'Overall U.', 'Multipole expansion U.', 'Anisotropic Bij.', 'Isotropic B.', 'Overall B.', 'Anisotropic betaij.']"@en ;
    cif-:_enumeration_set.state "['Uani', 'Uiso', 'Uovl', 'Umpe', 'Bani', 'Biso', 'Bovl', 'betaani']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "ADP_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.B_equiv_geom_mean a owl:Class ;
    :prefLabel "_atom_site.B_equiv_geom_mean"@en ;
    cif-:_alias.definition_id "_atom_site_B_equiv_geom_mean"@en ;
    cif-:_definition.id "_atom_site.B_equiv_geom_mean"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Equivalent isotropic atomic displacement parameter, B(equiv),
    in angstroms squared, calculated as the geometric mean of
    the anisotropic atomic displacement parameters.

                B(equiv) = (B~i~ B~j~ B~k~)^1/3^

    B~n~  = the principal components of the orthogonalised B^ij^

    The IUCr Commission on Nomenclature recommends against the use
    of B for reporting atomic displacement parameters. U, being
    directly proportional to B, is preferred."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "B_equiv_geom_mean"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.B_equiv_geom_mean_su a owl:Class ;
    :prefLabel "_atom_site.B_equiv_geom_mean_su"@en ;
    cif-:_alias.definition_id "['_atom_site_B_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean_esd']"@en ;
    cif-:_definition.id "_atom_site.B_equiv_geom_mean_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the equivalent isotropic atomic displacement
    parameter, B(equiv), in angstroms squared, calculated as the geometric
    mean of the anisotropic atomic displacement parameters."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.B_equiv_geom_mean"@en ;
    cif-:_name.object_id "B_equiv_geom_mean_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.B_iso_or_equiv a owl:Class ;
    :prefLabel "_atom_site.B_iso_or_equiv"@en ;
    cif-:_alias.definition_id "_atom_site_B_iso_or_equiv"@en ;
    cif-:_definition.id "_atom_site.B_iso_or_equiv"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    Isotropic atomic displacement parameter, or equivalent isotropic
    atomic displacement parameter, B(equiv), in angstroms squared,
    calculated from anisotropic atomic displacement parameters.

        B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)]

    a     = the real-space cell vectors
    a*    = the reciprocal-space cell lengths
    B^ij^ = 8 π^2^ U^ij^
    Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.

    The IUCr Commission on Nomenclature recommends against the use
    of B for reporting atomic displacement parameters. U, being
    directly proportional to B, is preferred."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "B_iso_or_equiv"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.B_iso_or_equiv_su a owl:Class ;
    :prefLabel "_atom_site.B_iso_or_equiv_su"@en ;
    cif-:_alias.definition_id "['_atom_site_B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv_esd']"@en ;
    cif-:_definition.id "_atom_site.B_iso_or_equiv_su"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    Standard uncertainty of the isotropic atomic displacement parameter,
    or equivalent isotropic atomic displacement parameter, B(equiv),
    in angstroms squared, calculated from anisotropic atomic displacement
    parameters."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.B_iso_or_equiv"@en ;
    cif-:_name.object_id "B_iso_or_equiv_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.Cartn_x a owl:Class ;
    :prefLabel "_atom_site.Cartn_x"@en ;
    cif-:_alias.definition_id "_atom_site_Cartn_x"@en ;
    cif-:_definition.id "_atom_site.Cartn_x"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "Cartn_x"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.Cartn_x_su a owl:Class ;
    :prefLabel "_atom_site.Cartn_x_su"@en ;
    cif-:_alias.definition_id "['_atom_site_Cartn_x_su', '_atom_site.Cartn_x_esd']"@en ;
    cif-:_definition.id "_atom_site.Cartn_x_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty values of the atom site coordinates
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.Cartn_x"@en ;
    cif-:_name.object_id "Cartn_x_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.Cartn_xyz a owl:Class ;
    :prefLabel "_atom_site.Cartn_xyz"@en ;
    cif-:_definition.id "_atom_site.Cartn_xyz"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Vector of Cartesian (orthogonal angstrom) atom site coordinates."""@en ;
    cif-:_method.expression """
    With a  as  atom_site

    _atom_site.Cartn_xyz =   [a.Cartn_x, a.Cartn_y, a.Cartn_z]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "Cartn_xyz"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_site.Cartn_xyz_su a owl:Class ;
    :prefLabel "_atom_site.Cartn_xyz_su"@en ;
    cif-:_definition.id "_atom_site.Cartn_xyz_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_site.Cartn_xyz."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.Cartn_xyz"@en ;
    cif-:_name.object_id "Cartn_xyz_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_site.Cartn_y a owl:Class ;
    :prefLabel "_atom_site.Cartn_y"@en ;
    cif-:_alias.definition_id "_atom_site_Cartn_y"@en ;
    cif-:_definition.id "_atom_site.Cartn_y"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "Cartn_y"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.Cartn_y_su a owl:Class ;
    :prefLabel "_atom_site.Cartn_y_su"@en ;
    cif-:_alias.definition_id "['_atom_site_Cartn_y_su', '_atom_site.Cartn_y_esd']"@en ;
    cif-:_definition.id "_atom_site.Cartn_y_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty values of the atom site coordinates
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.Cartn_y"@en ;
    cif-:_name.object_id "Cartn_y_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.Cartn_z a owl:Class ;
    :prefLabel "_atom_site.Cartn_z"@en ;
    cif-:_alias.definition_id "_atom_site_Cartn_z"@en ;
    cif-:_definition.id "_atom_site.Cartn_z"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "Cartn_z"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.Cartn_z_su a owl:Class ;
    :prefLabel "_atom_site.Cartn_z_su"@en ;
    cif-:_alias.definition_id "['_atom_site_Cartn_z_su', '_atom_site.Cartn_z_esd']"@en ;
    cif-:_definition.id "_atom_site.Cartn_z_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty values of the atom site coordinates
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.Cartn_z"@en ;
    cif-:_name.object_id "Cartn_z_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.U_equiv_geom_mean a owl:Class ;
    :prefLabel "_atom_site.U_equiv_geom_mean"@en ;
    cif-:_alias.definition_id "_atom_site_U_equiv_geom_mean"@en ;
    cif-:_definition.id "_atom_site.U_equiv_geom_mean"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Equivalent isotropic atomic displacement parameter, U(equiv),
    in angstroms squared, calculated as the geometric mean of
    the anisotropic atomic displacement parameters.

               U(equiv) = (U~i~ U~j~ U~k~)^1/3^

    U~n~ = the principal components of the orthogonalised U^ij^"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "U_equiv_geom_mean"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.U_equiv_geom_mean_su a owl:Class ;
    :prefLabel "_atom_site.U_equiv_geom_mean_su"@en ;
    cif-:_alias.definition_id "['_atom_site_U_equiv_geom_mean_su', '_atom_site.U_equiv_geom_mean_esd']"@en ;
    cif-:_definition.id "_atom_site.U_equiv_geom_mean_su"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Standard uncertainty values (esds) of the U(equiv)."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.U_equiv_geom_mean"@en ;
    cif-:_name.object_id "U_equiv_geom_mean_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.U_iso_or_equiv a owl:Class ;
    :prefLabel "_atom_site.U_iso_or_equiv"@en ;
    cif-:_alias.definition_id "_atom_site_U_iso_or_equiv"@en ;
    cif-:_definition.id "_atom_site.U_iso_or_equiv"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Isotropic atomic displacement parameter, or equivalent isotropic
    atomic displacement parameter, U(equiv), in angstroms squared,
    calculated from anisotropic atomic displacement parameters.

       U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)]

    a  = the real-space cell vectors
    a* = the reciprocal-space cell lengths
    Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "U_iso_or_equiv"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.U_iso_or_equiv_su a owl:Class ;
    :prefLabel "_atom_site.U_iso_or_equiv_su"@en ;
    cif-:_alias.definition_id "['_atom_site_U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_esd']"@en ;
    cif-:_definition.id "_atom_site.U_iso_or_equiv_su"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Standard uncertainty values (esds) of the U(iso) or U(equiv)."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.U_iso_or_equiv"@en ;
    cif-:_name.object_id "U_iso_or_equiv_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.Wyckoff_symbol a owl:Class ;
    :prefLabel "_atom_site.Wyckoff_symbol"@en ;
    cif-:_alias.definition_id "_atom_site_Wyckoff_symbol"@en ;
    cif-:_definition.id "_atom_site.Wyckoff_symbol"@en ;
    cif-:_definition.update "2021-09-23"@en ;
    cif-:_description.text """
    The Wyckoff symbol (letter) as listed in the space-group section
    of International Tables for Crystallography, Vol. A (1987)."""@en ;
    cif-:_enumeration_set.state "['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', '\\\\a', 'α']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "Wyckoff_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.attached_hydrogens a owl:Class ;
    :prefLabel "_atom_site.attached_hydrogens"@en ;
    cif-:_alias.definition_id "_atom_site_attached_hydrogens"@en ;
    cif-:_definition.id "_atom_site.attached_hydrogens"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of hydrogen atoms attached to the atom at this site
    excluding any H atoms for which coordinates (measured or calculated)
    are given."""@en ;
    cif-:_description_example.case "['2', '1', '4']"@en ;
    cif-:_description_example.detail "['Water oxygen.', 'Hydroxyl oxygen.', 'Ammonium nitrogen.']"@en ;
    cif-:_enumeration.range "0:8"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "attached_hydrogens"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_atom_site.calc_attached_atom a owl:Class ;
    :prefLabel "_atom_site.calc_attached_atom"@en ;
    cif-:_alias.definition_id "_atom_site_calc_attached_atom"@en ;
    cif-:_definition.id "_atom_site.calc_attached_atom"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The _atom_site.label of the atom site to which the 'geometry-calculated'
    atom site is attached."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "calc_attached_atom"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_atom_site.calc_flag a owl:Class ;
    :prefLabel "_atom_site.calc_flag"@en ;
    cif-:_alias.definition_id "_atom_site_calc_flag"@en ;
    cif-:_definition.id "_atom_site.calc_flag"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    A standard code to signal if the site coordinates have been
    determined from the intensities or calculated from the geometry
    of surrounding sites, or have been assigned dummy coordinates."""@en ;
    cif-:_enumeration_set.detail "['Determined from diffraction measurements.', 'Calculated from molecular geometry.', 'Abbreviation for \"calc\".', 'Dummy site with meaningless coordinates.']"@en ;
    cif-:_enumeration_set.state "['d', 'calc', 'c', 'dum']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "calc_flag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.chemical_conn_number a owl:Class ;
    :prefLabel "_atom_site.chemical_conn_number"@en ;
    cif-:_alias.definition_id "_atom_site_chemical_conn_number"@en ;
    cif-:_definition.id "_atom_site.chemical_conn_number"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    This number links an atom site to the chemical connectivity list.
    It must match a number specified by _chemical_conn_atom.number."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_chemical_conn_atom.number"@en ;
    cif-:_name.object_id "chemical_conn_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Integer,
        cif-:Link,
        cif-:Related,
        cif-:Single .

:_atom_site.constraints a owl:Class ;
    :prefLabel "_atom_site.constraints"@en ;
    cif-:_alias.definition_id "_atom_site_constraints"@en ;
    cif-:_definition.id "_atom_site.constraints"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    A description of the constraints applied to parameters at this
    site during refinement. See also _atom_site.refinement_flags_*
    and _refine_ls.number_constraints."""@en ;
    cif-:_description_example.case "pop=1.0-pop(Zn3)"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "constraints"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_site.description a owl:Class ;
    :prefLabel "_atom_site.description"@en ;
    cif-:_alias.definition_id "['_atom_site_description', '_atom_site.details']"@en ;
    cif-:_definition.id "_atom_site.description"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    A description of special aspects of this site. See also
    _atom_site.refinement_flags_*."""@en ;
    cif-:_description_example.case "Ag/Si disordered"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_site.disorder_assembly a owl:Class ;
    :prefLabel "_atom_site.disorder_assembly"@en ;
    cif-:_alias.definition_id "_atom_site_disorder_assembly"@en ;
    cif-:_definition.id "_atom_site.disorder_assembly"@en ;
    cif-:_definition.update "2023-01-29"@en ;
    cif-:_description.text """
    A code which identifies a cluster of atoms that show long range disorder
    but are locally ordered. Within each such cluster of atoms,
    _atom_site.disorder_group is used to identify the sites that are
    simultaneously occupied. This field is only needed if there is more than
    one cluster of disordered atoms showing independent local order."""@en ;
    cif-:_description_example.case "['A', 'B', 'C', 'S']"@en ;
    cif-:_description_example.detail "['\\n         Disordered methyl assembly with groups 1 and 2.', '\\n         Disordered sites related by a mirror.', '\\n         Assembly with groups that describe alternative compositions of a\\n         compositionally disordered site.', '\\n         Disordered sites independent of symmetry.']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "disorder_assembly"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.disorder_group a owl:Class ;
    :prefLabel "_atom_site.disorder_group"@en ;
    cif-:_alias.definition_id "_atom_site_disorder_group"@en ;
    cif-:_definition.id "_atom_site.disorder_group"@en ;
    cif-:_definition.update "2023-01-29"@en ;
    cif-:_description.text """
    A code that identifies a group of disordered atom sites that are locally
    simultaneously occupied. Atoms that are positionally disordered over two or
    more sites (e.g. the H atoms of a methyl group that exists in two
    orientations) should be assigned to two or more groups. Similarly, atoms
    that describe a specific alternative composition of a compositionally
    disordered site should be assigned to a distinct disorder group (e.g. a site
    that is partially occupied by Mg and Mn atoms should be described by
    assigning the Mg atom to one group and the Mn atom to another group). Sites
    belonging to the same group are simultaneously occupied, but those belonging
    to different groups are not. A minus prefix (e.g. "-1") is used to indicate
    sites disordered about a special position."""@en ;
    cif-:_description_example.case "['1', '2', '3', '-1']"@en ;
    cif-:_description_example.detail "['\\n         Unique disordered site in group 1.', '\\n         Unique disordered site in group 2.', '\\n         Group describes a specific alternative composition of a compositionally\\n         disordered site.', \"\\n         Symmetry-independent disordered site.'\"]"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "disorder_group"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.fract_x a owl:Class ;
    :prefLabel "_atom_site.fract_x"@en ;
    cif-:_alias.definition_id "_atom_site_fract_x"@en ;
    cif-:_definition.id "_atom_site.fract_x"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     Atom site coordinates as fractions of the cell length values."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "fract_x"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.fract_x_su a owl:Class ;
    :prefLabel "_atom_site.fract_x_su"@en ;
    cif-:_alias.definition_id "['_atom_site_fract_x_su', '_atom_site.fract_x_esd']"@en ;
    cif-:_definition.id "_atom_site.fract_x_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty value of the atom site coordinates
     as fractions of the cell length values."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.fract_x"@en ;
    cif-:_name.object_id "fract_x_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.fract_xyz a owl:Class ;
    :prefLabel "_atom_site.fract_xyz"@en ;
    cif-:_definition.id "_atom_site.fract_xyz"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Vector of atom site coordinates projected onto the crystal unit
    cell as fractions of the cell lengths."""@en ;
    cif-:_method.expression """
    With a  as  atom_site

    _atom_site.fract_xyz =  [a.fract_x, a.fract_y, a.fract_z]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "fract_xyz"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_site.fract_xyz_su a owl:Class ;
    :prefLabel "_atom_site.fract_xyz_su"@en ;
    cif-:_definition.id "_atom_site.fract_xyz_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_site.fract_xyz."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.fract_xyz"@en ;
    cif-:_name.object_id "fract_xyz_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_site.fract_y a owl:Class ;
    :prefLabel "_atom_site.fract_y"@en ;
    cif-:_alias.definition_id "_atom_site_fract_y"@en ;
    cif-:_definition.id "_atom_site.fract_y"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     Atom site coordinates as fractions of the cell length values."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "fract_y"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.fract_y_su a owl:Class ;
    :prefLabel "_atom_site.fract_y_su"@en ;
    cif-:_alias.definition_id "['_atom_site_fract_y_su', '_atom_site.fract_y_esd']"@en ;
    cif-:_definition.id "_atom_site.fract_y_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty value of the atom site coordinates
     as fractions of the cell length values."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.fract_y"@en ;
    cif-:_name.object_id "fract_y_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.fract_z a owl:Class ;
    :prefLabel "_atom_site.fract_z"@en ;
    cif-:_alias.definition_id "_atom_site_fract_z"@en ;
    cif-:_definition.id "_atom_site.fract_z"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     Atom site coordinates as fractions of the cell length values."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "fract_z"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.fract_z_su a owl:Class ;
    :prefLabel "_atom_site.fract_z_su"@en ;
    cif-:_alias.definition_id "['_atom_site_fract_z_su', '_atom_site.fract_z_esd']"@en ;
    cif-:_definition.id "_atom_site.fract_z_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty value of the atom site coordinates
     as fractions of the cell length values."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.fract_z"@en ;
    cif-:_name.object_id "fract_z_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.label a owl:Class ;
    :prefLabel "_atom_site.label"@en ;
    cif-:_alias.definition_id "['_atom_site_label', '_atom_site.id']"@en ;
    cif-:_definition.id "_atom_site.label"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell. It is made up of
     components, _atom_site.label_component_0 to *_6, which may be
     specified as separate data items. Component 0 usually matches one
     of the specified _atom_type.symbol codes. This is not mandatory
     if an _atom_site.type_symbol item is included in the atom site
     list. The _atom_site.type_symbol always takes precedence over
     an _atom_site.label in the identification of the atom type. The
     label components 1 to 6 are optional, and normally only
     components 0 and 1 are used. Note that components 0 and 1 are
     concatenated, while all other components, if specified, are
     separated by an underline character. Underline separators are
     only used if higher-order components exist. If an intermediate
     component is not used it may be omitted provided the underline
     separators are inserted. For example the label 'C233__ggg' is
     acceptable and represents the components C, 233, '', and ggg.
     Each label may have a different number of components."""@en ;
    cif-:_description_example.case "['C12', 'Ca3g28', 'Fe3+17', 'H*251', 'C_a_phe_83_a_0', 'Zn_Zn_301_A_0']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_0 a owl:Class ;
    :prefLabel "_atom_site.label_component_0"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_0"@en ;
    cif-:_definition.id "_atom_site.label_component_0"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     Component_0 is normally a code which matches identically with
     one of the _atom_type.symbol codes. If this is the case then the
     rules governing the _atom_type.symbol code apply. If, however,
     the data item _atom_site.type_symbol is also specified in the
     atom site list, component 0 need not match this symbol or adhere
     to any of the _atom_type.symbol rules.
     Component_1 is referred to as the "atom number". When component 0
     is the atom type code, it is used to number the sites with the
     same atom type. This component code must start with at least one
     digit which is not followed by a + or - sign (to distinguish it
     from the component 0 rules).
     Components_2 to 6 contain the identifier, residue, sequence,
     asymmetry identifier and alternate codes, respectively. These
     codes may be composed of any characters except an underline."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_0"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_1 a owl:Class ;
    :prefLabel "_atom_site.label_component_1"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_1"@en ;
    cif-:_definition.id "_atom_site.label_component_1"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     See label_component_0 description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_2 a owl:Class ;
    :prefLabel "_atom_site.label_component_2"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_2"@en ;
    cif-:_definition.id "_atom_site.label_component_2"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     See label_component_0 description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_3 a owl:Class ;
    :prefLabel "_atom_site.label_component_3"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_3"@en ;
    cif-:_definition.id "_atom_site.label_component_3"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     See label_component_0 description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_4 a owl:Class ;
    :prefLabel "_atom_site.label_component_4"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_4"@en ;
    cif-:_definition.id "_atom_site.label_component_4"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     See label_component_0 description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_4"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_5 a owl:Class ;
    :prefLabel "_atom_site.label_component_5"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_5"@en ;
    cif-:_definition.id "_atom_site.label_component_5"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     See label_component_0 description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_5"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.label_component_6 a owl:Class ;
    :prefLabel "_atom_site.label_component_6"@en ;
    cif-:_alias.definition_id "_atom_site_label_component_6"@en ;
    cif-:_definition.id "_atom_site.label_component_6"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
     See label_component_0 description."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "label_component_6"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_site.occupancy a owl:Class ;
    :prefLabel "_atom_site.occupancy"@en ;
    cif-:_alias.definition_id "_atom_site_occupancy"@en ;
    cif-:_definition.id "_atom_site.occupancy"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The fraction of the atom type present at this site.
    The sum of the occupancies of all the atom types at this site
    may not significantly exceed 1.0 unless it is a dummy site. The
    value must lie in the 99.97% Gaussian confidence interval
    -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus
    correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u)."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "occupancy"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site.occupancy_su a owl:Class ;
    :prefLabel "_atom_site.occupancy_su"@en ;
    cif-:_alias.definition_id "['_atom_site_occupancy_su', '_atom_site.occupancy_esd']"@en ;
    cif-:_definition.id "_atom_site.occupancy_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the fraction of the atom type
    present at this site."""@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_site.occupancy"@en ;
    cif-:_name.object_id "occupancy_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site.refinement_flags a owl:Class ;
    :prefLabel "_atom_site.refinement_flags"@en ;
    cif-:_alias.definition_id "_atom_site_refinement_flags"@en ;
    cif-:_definition.id "_atom_site.refinement_flags"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_definition_replaced.by "['_atom_site.refinement_flags_posn', '_atom_site.refinement_flags_ADP', '_atom_site.refinement_flags_occupancy']"@en ;
    cif-:_definition_replaced.id "['1', '2', '3']"@en ;
    cif-:_description.text """
    A concatenated series of single-letter codes which indicate the
    refinement restraints or constraints applied to this site. This
    item should not be used. It has been replaced by
    _atom_site.refinement_flags_posn, _ADP and _occupancy. It is
    retained in this dictionary only to provide compatibility with
    legacy CIFs."""@en ;
    cif-:_enumeration_set.detail "['Special position constraint on site.', 'Rigid group refinement of site.', 'Riding-atom site attached to non-riding atom.', 'Distance or angle restraint on site.', 'Thermal displacement constraints.', 'Uiso or Uij restraint (rigid bond).', 'Partial occupancy constraint.', 'No refinement constraints.']"@en ;
    cif-:_enumeration_set.state "['S', 'G', 'R', 'D', 'T', 'U', 'P', '.']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "refinement_flags"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.refinement_flags_ADP a owl:Class ;
    :prefLabel "_atom_site.refinement_flags_ADP"@en ;
    cif-:_alias.definition_id "_atom_site_refinement_flags_ADP"@en ;
    cif-:_definition.id "_atom_site.refinement_flags_ADP"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    A code which indicates the refinement restraints or constraints
    applied to the atomic displacement parameters of this site."""@en ;
    cif-:_enumeration_set.detail "['No constraints on atomic displacement parameters.', 'Special-position constraints on atomic displacement parameters.', 'Uiso or Uij restraint (rigid bond).', 'Both constraints applied.']"@en ;
    cif-:_enumeration_set.state "['.', 'T', 'U', 'TU']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "refinement_flags_ADP"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.refinement_flags_occupancy a owl:Class ;
    :prefLabel "_atom_site.refinement_flags_occupancy"@en ;
    cif-:_alias.definition_id "_atom_site_refinement_flags_occupancy"@en ;
    cif-:_definition.id "_atom_site.refinement_flags_occupancy"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    A code which indicates the refinement restraints or constraints
    applied to the occupancy of this site."""@en ;
    cif-:_enumeration_set.detail "['No constraints on site-occupancy parameters.', 'Site-occupancy constraint.']"@en ;
    cif-:_enumeration_set.state "['.', 'P']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "refinement_flags_occupancy"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.refinement_flags_posn a owl:Class ;
    :prefLabel "_atom_site.refinement_flags_posn"@en ;
    cif-:_alias.definition_id "_atom_site_refinement_flags_posn"@en ;
    cif-:_definition.id "_atom_site.refinement_flags_posn"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    A code which indicates the refinement restraints or constraints
    applied to the positional coordinates of this site."""@en ;
    cif-:_enumeration_set.detail "['No constraints on positional coordinates.', 'Distance or angle restraint on positional coordinates.', 'Rigid-group refinement of positional coordinates.', 'Riding-atom site attached to non-riding atom.', 'Special-position constraint on positional coordinates.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.']"@en ;
    cif-:_enumeration_set.state "['.', 'D', 'G', 'R', 'S', 'DG', 'DR', 'DS', 'GR', 'GS', 'RS', 'DGR', 'DGS', 'DRS', 'GRS', 'DGRS']"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "refinement_flags_posn"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_site.restraints a owl:Class ;
    :prefLabel "_atom_site.restraints"@en ;
    cif-:_alias.definition_id "_atom_site_restraints"@en ;
    cif-:_definition.id "_atom_site.restraints"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    A description of restraints applied to specific parameters at
    this site during refinement. See also _atom_site.refinement_flags_*
    and _refine_ls.number_restraints."""@en ;
    cif-:_description_example.case "restrained to planar ring"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "restraints"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_site.site_symmetry_multiplicity a owl:Class ;
    :prefLabel "_atom_site.site_symmetry_multiplicity"@en ;
    cif-:_alias.definition_id "['_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity']"@en ;
    cif-:_definition.id "_atom_site.site_symmetry_multiplicity"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    The number of different sites that are generated by the
    application of the space-group symmetry to the coordinates
    given for this site. It is equal to the multiplicity given
    for this Wyckoff site in International Tables for Cryst.
    Vol. A (2002). It is equal to the multiplicity of the general
    position divided by the order of the site symmetry given in
    _atom_site.site_symmetry_order.

    The _atom_site_symmetry_multiplicity form of this data name is
    deprecated because of historical inconsistencies in practice among
    structure refinement software packages and should not be used."""@en ;
    cif-:_enumeration.range "1:192"@en ;
    cif-:_method.expression """
     With  a  as  atom_site

        mul  =   0
        xyz  =   a.fract_xyz

          Loop  s  as  space_group_symop  {
             sxyz  =   s.R * xyz + s.T
             diff  =   Mod( 99.5 + xyz - sxyz, 1.0) - 0.5
             If ( Norm ( diff ) < 0.1 ) mul +=  1
       }
    _atom_site.site_symmetry_multiplicity =  _space_group.multiplicity / mul"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "site_symmetry_multiplicity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_atom_site.site_symmetry_order a owl:Class ;
    :prefLabel "_atom_site.site_symmetry_order"@en ;
    cif-:_alias.definition_id "_atom_site_site_symmetry_order"@en ;
    cif-:_definition.id "_atom_site.site_symmetry_order"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The number of times application of the crystallographic symmetry
    to the coordinates for this site generates the same coordinates.
    That is:
            multiplicity of the general position
            ------------------------------------
            _atom_site.site_symmetry_multiplicity"""@en ;
    cif-:_enumeration.range "1:48"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.object_id "site_symmetry_order"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_atom_site.type_symbol a owl:Class ;
    :prefLabel "_atom_site.type_symbol"@en ;
    cif-:_alias.definition_id "_atom_site_type_symbol"@en ;
    cif-:_definition.id "_atom_site.type_symbol"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    A code to identify the atom specie(s) occupying this site.
    This code must match a corresponding _atom_type.symbol. The
    specification of this code is optional if component_0 of the
    _atom_site.label is used for this purpose. See _atom_type.symbol."""@en ;
    cif-:_description_example.case "['Cu', 'Cu2+', 'S', 'O1-']"@en ;
    cif-:_method.expression """
    _atom_site.type_symbol  =   AtomType ( _atom_site.label )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "type_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :ATOM_SITE,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_atom_site_aniso.B_11 a owl:Class ;
    :prefLabel "_atom_site_aniso.B_11"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_11', '_atom_site.aniso_B[1][1]', '_atom_site_anisotrop.B[1][1]']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_11"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use of B for
     reporting atomic displacement parameters. U, being directly proportional
     to B, is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "B_11"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.B_11_su a owl:Class ;
    :prefLabel "_atom_site_aniso.B_11_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_11_su', '_atom_site.aniso_B[1][1]_esd', '_atom_site_anisotrop.B[1][1]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_11_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the B^ij^ anisotropic atomic displacement components (see
     aniso_BIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the B^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.B_11"@en ;
    cif-:_name.object_id "B_11_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.B_12 a owl:Class ;
    :prefLabel "_atom_site_aniso.B_12"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_12', '_atom_site.aniso_B[1][2]', '_atom_site_anisotrop.B[1][2]']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_12"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use of B for
     reporting atomic displacement parameters. U, being directly proportional
     to B, is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "B_12"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.B_12_su a owl:Class ;
    :prefLabel "_atom_site_aniso.B_12_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_12_su', '_atom_site.aniso_B[1][2]_esd', '_atom_site_anisotrop.B[1][2]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_12_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the B^ij^ anisotropic atomic displacement components (see
     aniso_BIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the B^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.B_12"@en ;
    cif-:_name.object_id "B_12_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.B_13 a owl:Class ;
    :prefLabel "_atom_site_aniso.B_13"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_13', '_atom_site.aniso_B[1][3]', '_atom_site_anisotrop.B[1][3]']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_13"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use of B for
     reporting atomic displacement parameters. U, being directly proportional
     to B, is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "B_13"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.B_13_su a owl:Class ;
    :prefLabel "_atom_site_aniso.B_13_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_13_su', '_atom_site.aniso_B[1][3]_esd', '_atom_site_anisotrop.B[1][3]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_13_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the B^ij^ anisotropic atomic displacement components (see
     aniso_BIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the B^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.B_13"@en ;
    cif-:_name.object_id "B_13_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.B_22 a owl:Class ;
    :prefLabel "_atom_site_aniso.B_22"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_22', '_atom_site.aniso_B[2][2]', '_atom_site_anisotrop.B[2][2]']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_22"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use of B for
     reporting atomic displacement parameters. U, being directly proportional
     to B, is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "B_22"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.B_22_su a owl:Class ;
    :prefLabel "_atom_site_aniso.B_22_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_22_su', '_atom_site.aniso_B[2][2]_esd', '_atom_site_anisotrop.B[2][2]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_22_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the B^ij^ anisotropic atomic displacement components (see
     aniso_BIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the B^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.B_22"@en ;
    cif-:_name.object_id "B_22_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.B_23 a owl:Class ;
    :prefLabel "_atom_site_aniso.B_23"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_23', '_atom_site.aniso_B[2][3]', '_atom_site_anisotrop.B[2][3]']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_23"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use of B for
     reporting atomic displacement parameters. U, being directly proportional
     to B, is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "B_23"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.B_23_su a owl:Class ;
    :prefLabel "_atom_site_aniso.B_23_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_23_su', '_atom_site.aniso_B[2][3]_esd', '_atom_site_anisotrop.B[2][3]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_23_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the B^ij^ anisotropic atomic displacement components (see
     aniso_BIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the B^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.B_23"@en ;
    cif-:_name.object_id "B_23_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.B_33 a owl:Class ;
    :prefLabel "_atom_site_aniso.B_33"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_33', '_atom_site.aniso_B[3][3]', '_atom_site_anisotrop.B[3][3]']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_33"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use of B for
     reporting atomic displacement parameters. U, being directly proportional
     to B, is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "B_33"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.B_33_su a owl:Class ;
    :prefLabel "_atom_site_aniso.B_33_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_B_33_su', '_atom_site.aniso_B[3][3]_esd', '_atom_site_anisotrop.B[3][3]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.B_33_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the B^ij^ anisotropic atomic displacement components (see
     aniso_BIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the B^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.B_33"@en ;
    cif-:_name.object_id "B_33_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.U_11 a owl:Class ;
    :prefLabel "_atom_site_aniso.U_11"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_11', '_atom_site.aniso_U[1][1]', '_atom_site_anisotrop.U[1][1]']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_11"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

        T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends the use of U for reporting
     atomic displacement parameters [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "U_11"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.U_11_su a owl:Class ;
    :prefLabel "_atom_site_aniso.U_11_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_11_su', '_atom_site.aniso_U[1][1]_esd', '_atom_site_anisotrop.U[1][1]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_11_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the U^ij^ anisotropic atomic displacement components (see
     aniso_UIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the U^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.U_11"@en ;
    cif-:_name.object_id "U_11_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.U_12 a owl:Class ;
    :prefLabel "_atom_site_aniso.U_12"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_12', '_atom_site.aniso_U[1][2]', '_atom_site_anisotrop.U[1][2]']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_12"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

        T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends the use of U for reporting
     atomic displacement parameters [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "U_12"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.U_12_su a owl:Class ;
    :prefLabel "_atom_site_aniso.U_12_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_12_su', '_atom_site.aniso_U[1][2]_esd', '_atom_site_anisotrop.U[1][2]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_12_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the U^ij^ anisotropic atomic displacement components (see
     aniso_UIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the U^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.U_12"@en ;
    cif-:_name.object_id "U_12_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.U_13 a owl:Class ;
    :prefLabel "_atom_site_aniso.U_13"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_13', '_atom_site.aniso_U[1][3]', '_atom_site_anisotrop.U[1][3]']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_13"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

        T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends the use of U for reporting
     atomic displacement parameters [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "U_13"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.U_13_su a owl:Class ;
    :prefLabel "_atom_site_aniso.U_13_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_13_su', '_atom_site.aniso_U[1][3]_esd', '_atom_site_anisotrop.U[1][3]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_13_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the U^ij^ anisotropic atomic displacement components (see
     aniso_UIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the U^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.U_13"@en ;
    cif-:_name.object_id "U_13_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.U_22 a owl:Class ;
    :prefLabel "_atom_site_aniso.U_22"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_22', '_atom_site.aniso_U[2][2]', '_atom_site_anisotrop.U[2][2]']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_22"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

        T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends the use of U for reporting
     atomic displacement parameters [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "U_22"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.U_22_su a owl:Class ;
    :prefLabel "_atom_site_aniso.U_22_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_22_su', '_atom_site.aniso_U[2][2]_esd', '_atom_site_anisotrop.U[2][2]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_22_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the U^ij^ anisotropic atomic displacement components (see
     aniso_UIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the U^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.U_22"@en ;
    cif-:_name.object_id "U_22_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.U_23 a owl:Class ;
    :prefLabel "_atom_site_aniso.U_23"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_23', '_atom_site.aniso_U[2][3]', '_atom_site_anisotrop.U[2][3]']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_23"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

        T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends the use of U for reporting
     atomic displacement parameters [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "U_23"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.U_23_su a owl:Class ;
    :prefLabel "_atom_site_aniso.U_23_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_23_su', '_atom_site.aniso_U[2][3]_esd', '_atom_site_anisotrop.U[2][3]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_23_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the U^ij^ anisotropic atomic displacement components (see
     aniso_UIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the U^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.U_23"@en ;
    cif-:_name.object_id "U_23_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.U_33 a owl:Class ;
    :prefLabel "_atom_site_aniso.U_33"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_33', '_atom_site.aniso_U[3][3]', '_atom_site_anisotrop.U[3][3]']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_33"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard anisotropic atomic displacement components, in
     angstroms squared, which appear in the structure factor term:

        T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends the use of U for reporting
     atomic displacement parameters [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "U_33"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.U_33_su a owl:Class ;
    :prefLabel "_atom_site_aniso.U_33_su"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_U_33_su', '_atom_site.aniso_U[3][3]_esd', '_atom_site_anisotrop.U[3][3]_esd']"@en ;
    cif-:_definition.id "_atom_site_aniso.U_33_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the U^ij^ anisotropic atomic displacement components (see
     aniso_UIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the U^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.U_33"@en ;
    cif-:_name.object_id "U_33_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.beta_11 a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_11"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_11"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_11"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard unitless anisotropic atomic displacement components
     which appear in the structure factor term:

         T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }

     h = the Miller indices

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of β for reporting atomic displacement parameters; U is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "beta_11"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.beta_11_su a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_11_su"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_11_su"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_11_su"@en ;
    cif-:_definition.update "2023-02-15"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the β^ij^ anisotropic atomic displacement components (see
     aniso_betaIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the β^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.beta_11"@en ;
    cif-:_name.object_id "beta_11_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.beta_12 a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_12"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_12"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_12"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard unitless anisotropic atomic displacement components
     which appear in the structure factor term:

         T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }

     h = the Miller indices

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of β for reporting atomic displacement parameters; U is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "beta_12"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.beta_12_su a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_12_su"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_12_su"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_12_su"@en ;
    cif-:_definition.update "2023-02-15"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the β^ij^ anisotropic atomic displacement components (see
     aniso_betaIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the β^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.beta_12"@en ;
    cif-:_name.object_id "beta_12_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.beta_13 a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_13"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_13"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_13"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard unitless anisotropic atomic displacement components
     which appear in the structure factor term:

         T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }

     h = the Miller indices

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of β for reporting atomic displacement parameters; U is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "beta_13"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.beta_13_su a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_13_su"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_13_su"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_13_su"@en ;
    cif-:_definition.update "2023-02-15"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the β^ij^ anisotropic atomic displacement components (see
     aniso_betaIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the β^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.beta_13"@en ;
    cif-:_name.object_id "beta_13_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.beta_22 a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_22"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_22"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_22"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard unitless anisotropic atomic displacement components
     which appear in the structure factor term:

         T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }

     h = the Miller indices

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of β for reporting atomic displacement parameters; U is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "beta_22"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.beta_22_su a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_22_su"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_22_su"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_22_su"@en ;
    cif-:_definition.update "2023-02-15"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the β^ij^ anisotropic atomic displacement components (see
     aniso_betaIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the β^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.beta_22"@en ;
    cif-:_name.object_id "beta_22_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.beta_23 a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_23"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_23"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_23"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard unitless anisotropic atomic displacement components
     which appear in the structure factor term:

         T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }

     h = the Miller indices

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of β for reporting atomic displacement parameters; U is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "beta_23"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.beta_23_su a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_23_su"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_23_su"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_23_su"@en ;
    cif-:_definition.update "2023-02-15"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the β^ij^ anisotropic atomic displacement components (see
     aniso_betaIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the β^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.beta_23"@en ;
    cif-:_name.object_id "beta_23_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.beta_33 a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_33"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_33"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_33"@en ;
    cif-:_definition.update "2023-02-16"@en ;
    cif-:_description.text """
     These are the standard unitless anisotropic atomic displacement components
     which appear in the structure factor term:

         T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] }

     h = the Miller indices

     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of β for reporting atomic displacement parameters; U is preferred [1].

     Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1].

     [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "beta_33"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.beta_33_su a owl:Class ;
    :prefLabel "_atom_site_aniso.beta_33_su"@en ;
    cif-:_alias.definition_id "_atom_site_aniso_beta_33_su"@en ;
    cif-:_definition.id "_atom_site_aniso.beta_33_su"@en ;
    cif-:_definition.update "2023-02-15"@en ;
    cif-:_description.text """
     These are the standard uncertainty values (SU) for the standard
     form of the β^ij^ anisotropic atomic displacement components (see
     aniso_betaIJ). Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the β^ij^ calculation."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.beta_33"@en ;
    cif-:_name.object_id "beta_33_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_site_aniso.label a owl:Class ;
    :prefLabel "_atom_site_aniso.label"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_label', '_atom_site_anisotrop.id']"@en ;
    cif-:_definition.id "_atom_site_aniso.label"@en ;
    cif-:_definition.update "2019-04-03"@en ;
    cif-:_description.text """
    Anisotropic atomic displacement parameters are usually looped in
    a separate list. If this is the case, this code must match the
    _atom_site.label of the associated atom in the atom coordinate
    list and conform with the same rules described in _atom_site.label."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "label"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_atom_site_aniso.matrix_B a owl:Class ;
    :prefLabel "_atom_site_aniso.matrix_B"@en ;
    cif-:_definition.id "_atom_site_aniso.matrix_B"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The symmetric anisotropic atomic displacement matrix B."""@en ;
    cif-:_method.expression """
    With a as atom_site_aniso

     a.matrix_B =  [[ a.B_11, a.B_12, a.B_13 ],
                    [ a.B_12, a.B_22, a.B_23 ],
                    [ a.B_13, a.B_23, a.B_33 ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "matrix_B"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_site_aniso.matrix_B_su a owl:Class ;
    :prefLabel "_atom_site_aniso.matrix_B_su"@en ;
    cif-:_definition.id "_atom_site_aniso.matrix_B_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_site_aniso.matrix_B."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.matrix_B"@en ;
    cif-:_name.object_id "matrix_B_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_site_aniso.matrix_U a owl:Class ;
    :prefLabel "_atom_site_aniso.matrix_U"@en ;
    cif-:_definition.id "_atom_site_aniso.matrix_U"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The symmetric anisotropic atomic displacement matrix U."""@en ;
    cif-:_method.expression """
    With a as atom_site_aniso

       a.matrix_U =  [[ a.U_11, a.U_12, a.U_13 ],
                      [ a.U_12, a.U_22, a.U_23 ],
                      [ a.U_13, a.U_23, a.U_33 ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "matrix_U"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_site_aniso.matrix_U_su a owl:Class ;
    :prefLabel "_atom_site_aniso.matrix_U_su"@en ;
    cif-:_definition.id "_atom_site_aniso.matrix_U_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_site_aniso.matrix_U."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.matrix_U"@en ;
    cif-:_name.object_id "matrix_U_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_site_aniso.matrix_beta a owl:Class ;
    :prefLabel "_atom_site_aniso.matrix_beta"@en ;
    cif-:_alias.definition_id "_atom_site.tensor_beta"@en ;
    cif-:_definition.id "_atom_site_aniso.matrix_beta"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    The symmetric anisotropic atomic displacement parameter (ADP) matrix, β,
    which appears in a structure factor expression.

    The contribution of the ADPs to the calculation of the structure factor is
    given as:

        T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3))

    where β^ij^ are the matrix elements, and h~m~ are the Miller indices.

    The ADP matrix β, is related to the ADP matrices U and B, as follows:

                |a~1~*   0     0  |   |t^11^ t^12^ t^13^|   |a~1~*   0     0  |
        β = C * |  0   a~2~*   0  | * |t^12^ t^22^ t^23^| * |  0   a~2~*   0  |
                |  0     0   a~3~*|   |t^13^ t^23^ t^33^|   |  0     0   a~3~*|

    where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the
    length of the respective reciprocal unit cell vector, and t represents
    the individual anisotropic values, U^ij^ or B^ij^."""@en ;
    cif-:_method.expression """
    With a as atom_site_aniso

        label = a.label

        If (a.ADP_type == 'betaani')
        {
            a.matrix_beta =  [[ a.beta_11, a.beta_12, a.beta_13 ],
                              [ a.beta_12, a.beta_22, a.beta_23 ],
                              [ a.beta_13, a.beta_23, a.beta_33 ]]
        }
        Else
        {
            If (a.ADP_type == 'Uani')
            {
                UIJ = b.matrix_U
            }
            Else If (a.ADP_type == 'Bani')
            {
                UIJ = b.matrix_B / (8 * Pi**2)
            }
            Else {
                If (a.ADP_type == 'Uiso')
                {
                    Loop b as atom_site
                    {
                        If(label == b.label)
                        {
                            U  =  b.U_iso_or_equiv
                            Break
                        }
                    }
                }
                Else If (a.ADP_type == 'Biso')
                {
                    Loop b as atom_site
                    {
                        If(label == b.label)
                        {
                            U  = b.B_iso_or_equiv / (8 * Pi**2)
                            Break
                        }
                    }
                }
                UIJ = U * _cell.convert_Uiso_to_Uij
            }
            CUB = _cell.convert_Uij_to_betaij
            a.matrix_beta =  CUB * UIJ * CUB
        }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "matrix_beta"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_site_aniso.matrix_beta_su a owl:Class ;
    :prefLabel "_atom_site_aniso.matrix_beta_su"@en ;
    cif-:_alias.definition_id "_atom_site.tensor_beta_su"@en ;
    cif-:_definition.id "_atom_site_aniso.matrix_beta_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_site_aniso.matrix_beta."""@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_site_aniso.matrix_beta"@en ;
    cif-:_name.object_id "matrix_beta_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_site_aniso.ratio a owl:Class ;
    :prefLabel "_atom_site_aniso.ratio"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_ratio', '_atom_site_anisotrop.ratio', '_atom_site.aniso_ratio']"@en ;
    cif-:_definition.id "_atom_site_aniso.ratio"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    Ratio of the maximum to minimum eigenvalues of the atomic displacement
    ellipsoids."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.object_id "ratio"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_site_aniso.type_symbol a owl:Class ;
    :prefLabel "_atom_site_aniso.type_symbol"@en ;
    cif-:_alias.definition_id "['_atom_site_aniso_type_symbol', '_atom_site_anisotrop.type_symbol']"@en ;
    cif-:_definition.id "_atom_site_aniso.type_symbol"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    This _atom_type.symbol code links the anisotropic atomic displacement
    parameters to the atom type data associated with this site and must match
    one of the _atom_type.symbol codes in this list."""@en ;
    cif-:_method.expression """
    _atom_site_aniso.type_symbol  =   AtomType ( _atom_site_aniso.label )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_site_aniso"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "type_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :ATOM_SITE_ANISO,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_atom_sites.solution_hydrogens a owl:Class ;
    :prefLabel "_atom_sites.solution_hydrogens"@en ;
    cif-:_alias.definition_id "_atom_sites_solution_hydrogens"@en ;
    cif-:_definition.id "_atom_sites.solution_hydrogens"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Codes which identify the methods used to locate the initial
    atom sites. The *_primary code identifies how the first
    atom sites were determined; the *_secondary code identifies
    how the remaining non-hydrogen sites were located; and the
    *_hydrogens code identifies how the hydrogen sites were located.

    Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
         Miller, R. and Usón, I. (2001). Ab initio phasing.
         In International Tables for Crystallography,
         Vol. F. Crystallography of biological macromolecules,
         edited by M. G. Rossmann and E. Arnold, ch. 16.1.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration_set.detail "['\\n         Difference Fourier map.', '\\n         Real-space vector search.', '\\n         Heavy-atom method.', '\\n         Structure-invariant direct methods.', '\\n         Inferred from neighbouring sites.', '\\n         Anomalous-dispersion techniques.', '\\n         Isomorphous structure methods.', '\\n         A mixture of \"geom\" and \"difmap\".', '\\n         Coordinates were not determined.', '\\n         Dual-space method (Sheldrick et al., 2001).', '\\n         Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\\n         Acta Cryst. A60, 134-141].', '\\n         A method not included elsewhere in this list.']"@en ;
    cif-:_enumeration_set.state "['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'mixed', 'notdet', 'dual', 'iterative', 'other']"@en ;
    cif-:_name.category_id "atom_sites"@en ;
    cif-:_name.object_id "solution_hydrogens"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITES,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_sites.solution_primary a owl:Class ;
    :prefLabel "_atom_sites.solution_primary"@en ;
    cif-:_alias.definition_id "_atom_sites_solution_primary"@en ;
    cif-:_definition.id "_atom_sites.solution_primary"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Codes which identify the methods used to locate the initial
    atom sites. The *_primary code identifies how the first
    atom sites were determined; the *_secondary code identifies
    how the remaining non-hydrogen sites were located; and the
    *_hydrogens code identifies how the hydrogen sites were located.

    Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
         Miller, R. and Usón, I. (2001). Ab initio phasing.
         In International Tables for Crystallography,
         Vol. F. Crystallography of biological macromolecules,
         edited by M. G. Rossmann and E. Arnold, ch. 16.1.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration_set.detail "['\\n         Difference Fourier map.', '\\n         Real-space vector search.', '\\n         Heavy-atom method.', '\\n         Structure-invariant direct methods.', '\\n         Inferred from neighbouring sites.', '\\n         Anomalous-dispersion techniques.', '\\n         Isomorphous structure methods.', '\\n         Coordinates were not determined.', '\\n         Dual-space method (Sheldrick et al., 2001).', '\\n         Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\\n         Acta Cryst. A60, 134-141].', '\\n         A method not included elsewhere in this list.']"@en ;
    cif-:_enumeration_set.state "['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other']"@en ;
    cif-:_name.category_id "atom_sites"@en ;
    cif-:_name.object_id "solution_primary"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITES,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_sites.solution_secondary a owl:Class ;
    :prefLabel "_atom_sites.solution_secondary"@en ;
    cif-:_alias.definition_id "_atom_sites_solution_secondary"@en ;
    cif-:_definition.id "_atom_sites.solution_secondary"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Codes which identify the methods used to locate the initial
    atom sites. The *_primary code identifies how the first
    atom sites were determined; the *_secondary code identifies
    how the remaining non-hydrogen sites were located; and the
    *_hydrogens code identifies how the hydrogen sites were located.

    Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
         Miller, R. and Usón, I. (2001). Ab initio phasing.
         In International Tables for Crystallography,
         Vol. F. Crystallography of biological macromolecules,
         edited by M. G. Rossmann and E. Arnold, ch. 16.1.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration_set.detail "['\\n         Difference Fourier map.', '\\n         Real-space vector search.', '\\n         Heavy-atom method.', '\\n         Structure-invariant direct methods.', '\\n         Inferred from neighbouring sites.', '\\n         Anomalous-dispersion techniques.', '\\n         Isomorphous structure methods.', '\\n         Coordinates were not determined.', '\\n         Dual-space method (Sheldrick et al., 2001).', '\\n         Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\\n         Acta Cryst. A60, 134-141].', '\\n         A method not included elsewhere in this list.']"@en ;
    cif-:_enumeration_set.state "['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other']"@en ;
    cif-:_name.category_id "atom_sites"@en ;
    cif-:_name.object_id "solution_secondary"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_SITES,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_atom_sites.special_details a owl:Class ;
    :prefLabel "_atom_sites.special_details"@en ;
    cif-:_alias.definition_id "_atom_sites_special_details"@en ;
    cif-:_definition.id "_atom_sites.special_details"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Information about atomic coordinates not coded elsewhere in the CIF."""@en ;
    cif-:_name.category_id "atom_sites"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_SITES,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_sites_Cartn_transform.axes a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.axes"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_transform_axes', '_atom_sites.Cartn_transform_axes']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.axes"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Description of the relative alignment of the crystal cell axes to the
    Cartesian orthogonal axes as applied in the transformation matrix
    _atom_sites_Cartn_transform.matrix."""@en ;
    cif-:_description_example.case "a parallel to x; b in the plane of x & y"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "axes"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_sites_Cartn_transform.mat_11 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_11"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_11', '_atom_sites.Cartn_transf_matrix[1][1]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_11"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
     With c as cell

    _enumeration.default =
    c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_11"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_11_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_11_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_11_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_11."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_11"@en ;
    cif-:_name.object_id "mat_11_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_12 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_12"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_12', '_atom_sites.Cartn_transf_matrix[1][2]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_12"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
    _enumeration.default =  0."""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_12"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_12_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_12_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_12_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_12."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_12"@en ;
    cif-:_name.object_id "mat_12_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_13 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_13"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_13', '_atom_sites.Cartn_transf_matrix[1][3]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_13"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
    _enumeration.default =  0."""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_13"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_13_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_13_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_13_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_13."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_13"@en ;
    cif-:_name.object_id "mat_13_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_21 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_21"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_21', '_atom_sites.Cartn_transf_matrix[2][1]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_21"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
     with c as cell

    _enumeration.default =
    -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_21"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_21_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_21_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_21_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_21."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_21"@en ;
    cif-:_name.object_id "mat_21_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_22 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_22"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_22', '_atom_sites.Cartn_transf_matrix[2][2]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_22"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
     With c  as  cell

    _enumeration.default =  c.length_b * Sind(c.angle_alpha)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_22"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_22_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_22_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_22_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_22."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_22"@en ;
    cif-:_name.object_id "mat_22_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_23 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_23"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_23', '_atom_sites.Cartn_transf_matrix[2][3]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_23"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
    _enumeration.default =  0."""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_23"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_23_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_23_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_23_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_23."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_23"@en ;
    cif-:_name.object_id "mat_23_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_31 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_31"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_31', '_atom_sites.Cartn_transf_matrix[3][1]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_31"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
     With c  as  cell

    _enumeration.default =  c.length_a * Cosd(c.angle_beta)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_31"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_31_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_31_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_31_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_31."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_31"@en ;
    cif-:_name.object_id "mat_31_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_32 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_32"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_32', '_atom_sites.Cartn_transf_matrix[3][2]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_32"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
     With c  as  cell

    _enumeration.default =  c.length_b * Cosd(c.angle_alpha)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_32"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_32_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_32_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_32_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_32."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_32"@en ;
    cif-:_name.object_id "mat_32_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_33 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_33"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_33', '_atom_sites.Cartn_transf_matrix[3][3]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_33"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE category
    to Cartesian coordinates. The axial alignments of this transformation are
    described in _atom_sites_Cartn_transform.axes. The 3x1 translation is
    defined in _atom_sites_Cartn_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_method.expression """
    _enumeration.default =  _cell.length_c"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "mat_33"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.mat_33_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.mat_33_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.mat_33_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.mat_33."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_33"@en ;
    cif-:_name.object_id "mat_33_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.matrix a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.matrix"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.matrix"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Matrix used to transform fractional coordinates in the ATOM_SITE
    category to Cartesian coordinates. The axial alignments of this
    transformation are described in _atom_sites_Cartn_transform.axes.
    The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector.

      x'                   |11 12 13|     x                  | 1 |
    ( y' ) Cartesian   =   |21 22 23| * ( y ) fractional  + v| 2 |
      z'                   |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial
    assignments with cell vectors a,b,c aligned with orthogonal
    axes X,Y,Z so that c||Z and b in plane YZ."""@en ;
    cif-:_method.expression """
    With a as atom_sites_Cartn_transform

    _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13],
                                          [a.mat_21, a.mat_22, a.mat_23],
                                          [a.mat_31, a.mat_32, a.mat_33]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "matrix"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_sites_Cartn_transform.matrix_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.matrix_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.matrix_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.matrix."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.matrix"@en ;
    cif-:_name.object_id "matrix_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_sites_Cartn_transform.vec_1 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vec_1"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_vector_1', '_atom_sites.Cartn_transf_vector[1]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vec_1"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    The 3x1 translation that is used with _atom_sites_cartn_transform.matrix
    to transform fractional coordinates in the ATOM_SITE category to Cartesian
    coordinates. The axial alignments of this transformation are described
    in _atom_sites_Cartn_transform.axes."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "vec_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.vec_1_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vec_1_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vec_1_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.vec_1."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vec_1"@en ;
    cif-:_name.object_id "vec_1_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.vec_2 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vec_2"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_vector_2', '_atom_sites.Cartn_transf_vector[2]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vec_2"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    The 3x1 translation that is used with _atom_sites_cartn_transform.matrix
    to transform fractional coordinates in the ATOM_SITE category to Cartesian
    coordinates. The axial alignments of this transformation are described
    in _atom_sites_Cartn_transform.axes."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "vec_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.vec_2_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vec_2_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vec_2_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.vec_2."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vec_2"@en ;
    cif-:_name.object_id "vec_2_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.vec_3 a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vec_3"@en ;
    cif-:_alias.definition_id "['_atom_sites_Cartn_tran_vector_3', '_atom_sites.Cartn_transf_vector[3]']"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vec_3"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    The 3x1 translation that is used with _atom_sites_cartn_transform.matrix
    to transform fractional coordinates in the ATOM_SITE category to Cartesian
    coordinates. The axial alignments of this transformation are described
    in _atom_sites_Cartn_transform.axes."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "vec_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_Cartn_transform.vec_3_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vec_3_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vec_3_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.vec_3."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vec_3"@en ;
    cif-:_name.object_id "vec_3_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_Cartn_transform.vector a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vector"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vector"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The 3x1 translation is used with _atom_sites_Cartn_transform.matrix
    used to transform fractional coordinates to Cartesian coordinates.
    The axial alignments of this transformation are described in
    _atom_sites_Cartn_transform.axes."""@en ;
    cif-:_method.expression """
     With t as atom_sites_Cartn_transform

    _atom_sites_Cartn_transform.vector =  [ t.vec_1, t.vec_2, t.vec_3 ]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.object_id "vector"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_sites_Cartn_transform.vector_su a owl:Class ;
    :prefLabel "_atom_sites_Cartn_transform.vector_su"@en ;
    cif-:_definition.id "_atom_sites_Cartn_transform.vector_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_Cartn_transform.vector."""@en ;
    cif-:_name.category_id "atom_sites_Cartn_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vector"@en ;
    cif-:_name.object_id "vector_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

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    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Description of the relative alignment of the crystal cell axes to the
    Cartesian orthogonal axes as applied in the transformation matrix
    _atom_sites_fract_transform.matrix."""@en ;
    cif-:_description_example.case "a parallel to x; b in the plane of x & y"@en ;
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    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
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        cif-:Single,
        cif-:Text .

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    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
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        cif-:Real,
        cif-:Single .

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    Standard uncertainty of _atom_sites_fract_transform.mat_11."""@en ;
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        cif-:SU,
        cif-:Single .

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    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
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    Standard uncertainty of _atom_sites_fract_transform.mat_12."""@en ;
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        cif-:SU,
        cif-:Single .

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    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
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        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.mat_13_su a owl:Class ;
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    Standard uncertainty of _atom_sites_fract_transform.mat_13."""@en ;
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    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_13"@en ;
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        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.mat_21 a owl:Class ;
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    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
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        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.mat_21_su a owl:Class ;
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    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.mat_21."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_21"@en ;
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        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.mat_22 a owl:Class ;
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    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
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        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.mat_22_su a owl:Class ;
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    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.mat_22."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_22"@en ;
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    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.mat_23 a owl:Class ;
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    cif-:_definition.id "_atom_sites_fract_transform.mat_23"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
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        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.mat_23_su a owl:Class ;
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    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.mat_23."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_23"@en ;
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        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.mat_31 a owl:Class ;
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    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
    cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and
    b in plane YZ."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
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        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.mat_31_su a owl:Class ;
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    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.mat_31."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_31"@en ;
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        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.mat_32 a owl:Class ;
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    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
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        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.mat_32_su a owl:Class ;
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    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.mat_32."""@en ;
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    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_32"@en ;
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:_atom_sites_fract_transform.mat_33 a owl:Class ;
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    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE category
    to fractional coordinates. The axial alignments of this transformation are
    described in _atom_sites_fract_transform.axes. The 3x1 translation is
    defined in _atom_sites_fract_transform.vector.

      x'                  |11 12 13|     x                  | 1 |
    ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
      z'                  |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial assignments with
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    b in plane YZ."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
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:_atom_sites_fract_transform.mat_33_su a owl:Class ;
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    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.mat_33."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_33"@en ;
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:_atom_sites_fract_transform.matrix a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.matrix"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.matrix"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    Matrix used to transform Cartesian coordinates in the ATOM_SITE
    category to fractional coordinates. The axial alignments of this
    transformation are described in _atom_sites_fract_transform.axes.
    The 3 x 1 translation is defined in _atom_sites_fract_transform.vector.

      x'                   |11 12 13|     x                  | 1 |
    ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 |
      z'                   |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial
    assignments with cell vectors a,b,c aligned with orthogonal
    axes X,Y,Z so that c||Z and b in plane YZ."""@en ;
    cif-:_method.expression """
    With a as atom_sites_fract_transform

    _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13],
                                          [a.mat_21, a.mat_22, a.mat_23],
                                          [a.mat_31, a.mat_32, a.mat_33]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.object_id "matrix"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_sites_fract_transform.matrix_su a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.matrix_su"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.matrix_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.matrix."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.matrix"@en ;
    cif-:_name.object_id "matrix_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_sites_fract_transform.vec_1 a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vec_1"@en ;
    cif-:_alias.definition_id "['_atom_sites_fract_tran_vector_1', '_atom_sites.fract_transf_vector[1]']"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vec_1"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    The 3x1 translation that is used with _atom_sites_fract_transform.matrix
    to transform Cartesian coordinates in the ATOM_SITE category to fractional
    coordinates. The axial alignments of this transformation are described
    in _atom_sites_fract_transform.axes."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.object_id "vec_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.vec_1_su a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vec_1_su"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vec_1_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.vec_1."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.vec_1"@en ;
    cif-:_name.object_id "vec_1_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.vec_2 a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vec_2"@en ;
    cif-:_alias.definition_id "['_atom_sites_fract_tran_vector_2', '_atom_sites.fract_transf_vector[2]']"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vec_2"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    The 3x1 translation that is used with _atom_sites_fract_transform.matrix
    to transform Cartesian coordinates in the ATOM_SITE category to fractional
    coordinates. The axial alignments of this transformation are described
    in _atom_sites_fract_transform.axes."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.object_id "vec_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.vec_2_su a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vec_2_su"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vec_2_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.vec_2."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.vec_2"@en ;
    cif-:_name.object_id "vec_2_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.vec_3 a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vec_3"@en ;
    cif-:_alias.definition_id "['_atom_sites_fract_tran_vector_3', '_atom_sites.fract_transf_vector[3]']"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vec_3"@en ;
    cif-:_definition.update "2021-07-21"@en ;
    cif-:_description.text """
    The 3x1 translation that is used with _atom_sites_fract_transform.matrix
    to transform Cartesian coordinates in the ATOM_SITE category to fractional
    coordinates. The axial alignments of this transformation are described
    in _atom_sites_fract_transform.axes."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.object_id "vec_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_sites_fract_transform.vec_3_su a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vec_3_su"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vec_3_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.vec_3."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.vec_3"@en ;
    cif-:_name.object_id "vec_3_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_sites_fract_transform.vector a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vector"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vector"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The 3x1 translation is used with _atom_sites_fract_transform.matrix
    used to transform Cartesian coordinates to fractional coordinates.
    The axial alignments of this transformation are described in
    _atom_sites_fract_transform.axes."""@en ;
    cif-:_method.expression """
     With t as atom_sites_fract_transform

    _atom_sites_fract_transform.vector =  [ t.vec_1, t.vec_2, t.vec_3 ]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.object_id "vector"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_atom_sites_fract_transform.vector_su a owl:Class ;
    :prefLabel "_atom_sites_fract_transform.vector_su"@en ;
    cif-:_definition.id "_atom_sites_fract_transform.vector_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_sites_fract_transform.vector."""@en ;
    cif-:_name.category_id "atom_sites_fract_transform"@en ;
    cif-:_name.linked_item_id "_atom_sites_fract_transform.vector"@en ;
    cif-:_name.object_id "vector_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_type.analytical_mass_percent a owl:Class ;
    :prefLabel "_atom_type.analytical_mass_percent"@en ;
    cif-:_alias.definition_id "['_atom_type_analytical_mass_%', '_atom_type.analytical_mass_%']"@en ;
    cif-:_definition.id "_atom_type.analytical_mass_percent"@en ;
    cif-:_definition.update "2013-04-11"@en ;
    cif-:_description.text """
    Mass percentage of this atom type derived from chemical analysis."""@en ;
    cif-:_enumeration.range "0.0:100.0"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "analytical_mass_percent"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_atom_type.analytical_mass_percent_su a owl:Class ;
    :prefLabel "_atom_type.analytical_mass_percent_su"@en ;
    cif-:_definition.id "_atom_type.analytical_mass_percent_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_type.analytical_mass_percent."""@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.linked_item_id "_atom_type.analytical_mass_percent"@en ;
    cif-:_name.object_id "analytical_mass_percent_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_atom_type.atomic_mass a owl:Class ;
    :prefLabel "_atom_type.atomic_mass"@en ;
    cif-:_definition.id "_atom_type.atomic_mass"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Mass of this atom type."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['1.008', '2.008', '1.008', '4.003', '6.941', '6.941', '9.012', '9.012', '10.811', '12.011', '14.007', '15.999', '15.999', '18.998', '18.998', '20.179', '22.990', '22.990', '24.305', '24.305', '26.982', '26.982', '28.086', '28.086', '30.974', '32.066', '35.453', '35.453', '39.948', '39.098', '39.098', '40.078', '40.078', '44.956', '44.956', '47.88', '47.88', '47.88', '47.88', '50.942', '50.942', '50.942', '50.942', '51.996', '51.996', '51.996', '54.938', '54.938', '54.938', '54.938', '55.847', '55.847', '55.847', '58.933', '58.933', '58.933', '58.69', '58.69', '58.69', '63.546', '63.546', '63.546', '65.39', '65.39', '69.723', '69.723', '72.59', '72.59', '74.922', '78.96', '79.904', '79.904', '83.80', '85.468', '85.468', '87.62', '87.62', '88.906', '88.906', '91.224', '91.224', '92.906', '92.906', '92.906', '95.94', '95.94', '95.94', '95.94', '98.906', '101.07', '101.07', '101.07', '102.906', '102.906', '102.906', '106.42', '106.42', '106.42', '107.868', '107.868', '107.868', '112.41', '112.41', '114.82', '114.82', '118.71', '118.71', '118.71', '121.75', '121.75', '121.75', '127.60', '126.905', '126.905', '131.29', '132.905', '132.905', '137.33', '137.33', '138.906', '138.906', '140.12', '140.12', '140.12', '140.908', '140.908', '140.908', '144.24', '144.24', '147.', '150.36', '150.36', '151.96', '151.96', '151.96', '157.25', '157.25', '158.926', '158.926', '162.5', '162.5', '164.93', '164.93', '167.26', '167.26', '168.934', '168.934', '173.04', '173.04', '173.04', '174.967', '174.967', '178.49', '178.49', '180.948', '180.948', '183.85', '183.85', '186.207', '190.2', '190.2', '192.22', '192.22', '192.22', '195.08', '195.08', '195.08', '196.966', '196.966', '196.966', '200.59', '200.59', '200.59', '204.383', '204.383', '204.383', '207.2', '207.2', '207.2', '208.980', '208.980', '208.980', '209.', '210.', '222.', '223.', '226.025', '226.025', '227.', '227.', '232.038', '232.038', '231.036', '238.029', '238.029', '238.029', '238.029', '237.048', '237.048', '237.048', '237.048', '242.', '242.', '242.', '242.', '243.', '247.', '247.', '249.']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "atomic_mass"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "dalton"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type.atomic_number a owl:Class ;
    :prefLabel "_atom_type.atomic_number"@en ;
    cif-:_definition.id "_atom_type.atomic_number"@en ;
    cif-:_definition.update "2023-06-01"@en ;
    cif-:_description.text """
    Atomic number of this atom type."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og']"@en ;
    cif-:_enumeration_default.value "['1', '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24', '25', '26', '27', '28', '29', '30', '31', '32', '33', '34', '35', '36', '37', '38', '39', '40', '41', '42', '43', '44', '45', '46', '47', '48', '49', '50', '51', '52', '53', '54', '55', '56', '57', '58', '59', '60', '61', '62', '63', '64', '65', '66', '67', '68', '69', '70', '71', '72', '73', '74', '75', '76', '77', '78', '79', '80', '81', '82', '83', '84', '85', '86', '87', '88', '89', '90', '91', '92', '93', '94', '95', '96', '97', '98', '99', '100', '101', '102', '103', '104', '105', '106', '107', '108', '109', '110', '111', '112', '113', '114', '115', '116', '117', '118']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "atomic_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_atom_type.description a owl:Class ;
    :prefLabel "_atom_type.description"@en ;
    cif-:_alias.definition_id "_atom_type_description"@en ;
    cif-:_definition.id "_atom_type.description"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    A description of the atom(s) designated by this atom type. In
    most cases this will be the element name and oxidation state of
    a single atom species. For disordered or nonstoichiometric
    structures it will describe a combination of atom species."""@en ;
    cif-:_description_example.case "['deuterium', '0.34Fe+0.66Ni']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_type.display_colour a owl:Class ;
    :prefLabel "_atom_type.display_colour"@en ;
    cif-:_definition.id "_atom_type.display_colour"@en ;
    cif-:_definition.update "2023-02-06"@en ;
    cif-:_description.text """
    The display colour assigned to this atom type. Note that the
    possible colours are enumerated in the DISPLAY_COLOUR list
    category of items."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['white', 'blue_light', 'white', '?', '?', '?', '?', '?', '?', 'grey_steel', 'blue', 'red', 'red', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'yellow', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'yellow', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?']"@en ;
    cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[   .,   .,   . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ;
    cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "display_colour"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_atom_type.electron_count a owl:Class ;
    :prefLabel "_atom_type.electron_count"@en ;
    cif-:_definition.id "_atom_type.electron_count"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of electrons in this atom type."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['01', '01', '02', '02', '03', '02', '04', '02', '05', '06', '07', '08', '09', '09', '10', '10', '11', '10', '12', '10', '13', '10', '14', '10', '15', '16', '17', '18', '18', '19', '18', '20', '18', '21', '18', '22', '20', '19', '18', '23', '21', '20', '18', '24', '22', '21', '25', '23', '22', '21', '26', '24', '23', '27', '25', '24', '28', '26', '25', '29', '28', '27', '30', '28', '31', '28', '32', '28', '33', '34', '35', '36', '36', '37', '36', '38', '36', '39', '36', '40', '36', '41', '38', '36', '42', '39', '37', '36', '43', '44', '41', '40', '45', '42', '41', '46', '44', '42', '47', '46', '45', '48', '46', '49', '46', '50', '48', '46', '51', '48', '46', '52', '53', '54', '54', '55', '54', '56', '54', '57', '54', '58', '55', '54', '59', '56', '55', '60', '57', '61', '62', '59', '63', '61', '60', '64', '61', '65', '62', '66', '63', '67', '64', '68', '65', '69', '66', '70', '68', '67', '71', '68', '72', '68', '73', '68', '74', '68', '75', '76', '72', '77', '74', '73', '78', '76', '74', '79', '78', '76', '80', '79', '78', '81', '80', '78', '82', '80', '78', '83', '80', '78', '84', '85', '86', '87', '88', '86', '89', '86', '90', '86', '91', '92', '89', '88', '86', '93', '90', '89', '87', '94', '91', '90', '88', '95', '96', '97', '98']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "electron_count"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_atom_type.element_symbol a owl:Class ;
    :prefLabel "_atom_type.element_symbol"@en ;
    cif-:_definition.id "_atom_type.element_symbol"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Element symbol for of this atom type. The default value is extracted
    from the ion-to-element enumeration_default list using the index
    value of _atom_type.symbol."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['H', 'D', 'H', 'He', 'Li', 'Li', 'Be', 'Be', 'B', 'C', 'N', 'O', 'O', 'F', 'F', 'Ne', 'Na', 'Na', 'Mg', 'Mg', 'Al', 'Al', 'Si', 'Si', 'P', 'S', 'Cl', 'Cl', 'Ar', 'K', 'K', 'Ca', 'Ca', 'Sc', 'Sc', 'Ti', 'Ti', 'Ti', 'Ti', 'V', 'V', 'V', 'V', 'Cr', 'Cr', 'Cr', 'Mn', 'Mn', 'Mn', 'Mn', 'Fe', 'Fe', 'Fe', 'Co', 'Co', 'Co', 'Ni', 'Ni', 'Ni', 'Cu', 'Cu', 'Cu', 'Zn', 'Zn', 'Ga', 'Ga', 'Ge', 'Ge', 'As', 'Se', 'Br', 'Br', 'Kr', 'Rb', 'Rb', 'Sr', 'Sr', 'Y', 'Y', 'Zr', 'Zr', 'Nb', 'Nb', 'Nb', 'Mo', 'Mo', 'Mo', 'Mo', 'Tc', 'Ru', 'Ru', 'Ru', 'Rh', 'Rh', 'Rh', 'Pd', 'Pd', 'Pd', 'Ag', 'Ag', 'Ag', 'Cd', 'Cd', 'In', 'In', 'Sn', 'Sn', 'Sn', 'Sb', 'Sb', 'Sb', 'Te', 'I', 'I', 'Xe', 'Cs', 'Cs', 'Ba', 'Ba', 'La', 'La', 'Ce', 'Ce', 'Ce', 'Pr', 'Pr', 'Pr', 'Nd', 'Nd', 'Pm', 'Sm', 'Sm', 'Eu', 'Eu', 'Eu', 'Gd', 'Gd', 'Tb', 'Tb', 'Dy', 'Dy', 'Ho', 'Ho', 'Er', 'Er', 'Tm', 'Tm', 'Yb', 'Yb', 'Yb', 'Lu', 'Lu', 'Hf', 'Hf', 'Ta', 'Ta', 'W', 'W', 'Re', 'Os', 'Os', 'Ir', 'Ir', 'Ir', 'Pt', 'Pt', 'Pt', 'Au', 'Au', 'Au', 'Hg', 'Hg', 'Hg', 'Tl', 'Tl', 'Tl', 'Pb', 'Pb', 'Pb', 'Bi', 'Bi', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra', 'Ac', 'Ac', 'Th', 'Th', 'Pa', 'U', 'U', 'U', 'U', 'Np', 'Np', 'Np', 'Np', 'Pu', 'Pu', 'Pu', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_set.detail "['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']"@en ;
    cif-:_enumeration_set.state "['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "element_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_atom_type.key a owl:Class ;
    :prefLabel "_atom_type.key"@en ;
    cif-:_definition.id "_atom_type.key"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Value is a unique key to a set of ATOM_TYPE items
    in a looped list."""@en ;
    cif-:_method.expression """
    _atom_type.key = _atom_type.symbol"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "key"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Key,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_atom_type.mass_number a owl:Class ;
    :prefLabel "_atom_type.mass_number"@en ;
    cif-:_definition.id "_atom_type.mass_number"@en ;
    cif-:_definition.update "2023-05-22"@en ;
    cif-:_description.text """
    Mass number of this atom type.

    Used to denote a specific isotope. Special value '.' indicates
    that the element is present in natural isotopic abundance."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "mass_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_atom_type.number_in_cell a owl:Class ;
    :prefLabel "_atom_type.number_in_cell"@en ;
    cif-:_alias.definition_id "_atom_type_number_in_cell"@en ;
    cif-:_definition.id "_atom_type.number_in_cell"@en ;
    cif-:_definition.update "2013-01-28"@en ;
    cif-:_description.text """
    Total number of atoms of this atom type in the unit cell."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    With t as atom_type

    cnt =  0.

    Loop a  as  atom_site  {

       if ( a.type_symbol == t.symbol ) {

          cnt +=  a.occupancy * a.site_symmetry_multiplicity
    }  }
    _atom_type.number_in_cell =  cnt"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "number_in_cell"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type.oxidation_number a owl:Class ;
    :prefLabel "_atom_type.oxidation_number"@en ;
    cif-:_alias.definition_id "_atom_type_oxidation_number"@en ;
    cif-:_definition.id "_atom_type.oxidation_number"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Formal oxidation state of this atom type in the structure."""@en ;
    cif-:_enumeration.range "-8:8"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "oxidation_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_atom_type.radius_bond a owl:Class ;
    :prefLabel "_atom_type.radius_bond"@en ;
    cif-:_alias.definition_id "_atom_type_radius_bond"@en ;
    cif-:_definition.id "_atom_type.radius_bond"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The effective intra-molecular bonding radius of this atom type."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration.range "0.0:5.0"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.37', '0.37', '0.37', '0.40', '1.23', '1.23', '0.89', '0.89', '0.80', '0.77', '0.74', '0.74', '0.74', '0.72', '0.72', '0.72', '1.57', '1.57', '1.36', '1.36', '1.25', '1.25', '1.17', '1.17', '1.10', '1.04', '0.99', '0.99', '1.00', '2.03', '2.03', '1.74', '1.74', '1.44', '1.44', '1.35', '1.35', '1.35', '1.35', '1.22', '1.22', '1.22', '1.22', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.16', '1.16', '1.16', '1.15', '1.15', '1.15', '1.17', '1.17', '1.17', '1.25', '1.25', '1.25', '1.25', '1.22', '1.22', '1.21', '1.17', '1.14', '1.14', '1.14', '2.16', '2.16', '1.91', '1.91', '1.62', '1.62', '1.45', '1.45', '1.34', '1.34', '1.34', '1.29', '1.29', '1.29', '1.29', '1.27', '1.24', '1.24', '1.24', '1.25', '1.25', '1.25', '1.28', '1.28', '1.28', '1.34', '1.34', '1.34', '1.41', '1.41', '1.50', '1.50', '1.41', '1.41', '1.41', '1.41', '1.41', '1.41', '1.37', '1.33', '1.33', '1.33', '2.35', '2.35', '1.98', '1.98', '1.69', '1.69', '1.65', '1.65', '1.65', '1.65', '1.65', '1.65', '1.64', '1.64', '1.63', '1.66', '1.66', '1.85', '1.85', '1.85', '1.61', '1.61', '1.59', '1.59', '1.59', '1.59', '1.58', '1.58', '1.57', '1.57', '1.56', '1.56', '1.70', '1.70', '1.70', '1.56', '1.56', '1.44', '1.44', '1.34', '1.34', '1.30', '1.30', '1.28', '1.26', '1.26', '1.26', '1.26', '1.26', '1.29', '1.29', '1.29', '1.34', '1.34', '1.34', '1.44', '1.44', '1.44', '1.55', '1.55', '1.55', '1.54', '1.54', '1.54', '1.52', '1.52', '1.52', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.65', '1.65', '1.53', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "radius_bond"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type.radius_contact a owl:Class ;
    :prefLabel "_atom_type.radius_contact"@en ;
    cif-:_alias.definition_id "_atom_type_radius_contact"@en ;
    cif-:_definition.id "_atom_type.radius_contact"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The effective inter-molecular bonding radius of this atom type."""@en ;
    cif-:_enumeration.range "0.0:5.0"@en ;
    cif-:_method.expression """
    _enumeration.default = _atom_type.radius_bond + 1.25"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "radius_contact"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type.symbol a owl:Class ;
    :prefLabel "_atom_type.symbol"@en ;
    cif-:_alias.definition_id "_atom_type_symbol"@en ;
    cif-:_definition.id "_atom_type.symbol"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    The identity of the atom specie(s) representing this atom type.
    Normally this code is the element symbol followed by the charge
    if there is one. The symbol may be composed of any character except
    an underline or a blank, with the proviso that digits designate an
    oxidation state and must be followed by a + or - character."""@en ;
    cif-:_description_example.case "['Mg', 'Cu2+', 'dummy', 'FeNi']"@en ;
    cif-:_name.category_id "atom_type"@en ;
    cif-:_name.object_id "symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_TYPE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_atom_type_scat.Cromer_Mann_a1 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_a1"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a1', '_atom_type.scat_Cromer_Mann_a1']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_a1"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['.493002', '.493002', '.897661', '0.8734', '1.1282', '.6968', '1.5919', '6.2603', '2.0545', '2.31', '12.2126', '3.0485', '4.1916', '3.5392', '3.6322', '3.9553', '4.7626', '3.2565', '5.4204', '3.4988', '6.4202', '4.17448', '6.2915', '4.43918', '6.4345', '6.9053', '11.4604', '18.2915', '7.4845', '8.2186', '7.9578', '8.6266', '15.6348', '9.189', '13.4008', '9.7595', '9.11423', '17.7344', '19.5114', '10.2971', '10.106', '9.43141', '15.6887', '10.6406', '9.54034', '9.6809', '11.2819', '10.8061', '9.84521', '9.96253', '11.7695', '11.0424', '11.1764', '12.2841', '11.2296', '10.338', '12.8376', '11.4166', '10.7806', '13.338', '11.9475', '11.8168', '14.0743', '11.9719', '15.2354', '12.692', '16.0816', '12.9172', '16.6723', '17.0006', '17.1789', '17.1718', '17.3555', '17.1784', '17.5816', '17.5663', '18.0874', '17.776', '17.9268', '17.8765', '18.1668', '17.6142', '19.8812', '17.9163', '3.7025', '21.1664', '21.0149', '17.8871', '19.1301', '19.2674', '18.5638', '18.5003', '19.2957', '18.8785', '18.8545', '19.3319', '19.1701', '19.2493', '19.2808', '19.1812', '19.1643', '19.2214', '19.1514', '19.1624', '19.1045', '19.1889', '19.1094', '18.9333', '19.6418', '18.9755', '19.8685', '19.9644', '20.1472', '20.2332', '20.2933', '20.3892', '20.3524', '20.3361', '20.1807', '20.578', '20.2489', '21.1671', '20.8036', '20.3235', '22.044', '21.3727', '20.9413', '22.6845', '21.961', '23.3405', '24.0042', '23.1504', '24.6274', '24.0063', '23.7497', '25.0709', '24.3466', '25.8976', '24.9559', '26.507', '25.5395', '26.9049', '26.1296', '27.6563', '26.722', '28.1819', '27.3083', '28.6641', '28.1209', '27.8917', '28.9476', '28.4628', '29.144', '28.8131', '29.2024', '29.1587', '29.0818', '29.4936', '28.7621', '28.1894', '30.419', '27.3049', '30.4156', '30.7058', '27.0059', '29.8429', '30.9612', '16.8819', '28.0109', '30.6886', '20.6809', '25.0853', '29.5641', '27.5446', '21.3985', '30.8695', '31.0617', '21.7886', '32.1244', '33.3689', '21.8053', '33.5364', '34.6726', '35.3163', '35.5631', '35.9299', '35.7630', '35.2150', '35.6597', '35.1736', '35.5645', '35.1007', '35.8847', '36.0228', '35.5747', '35.3715', '34.8509', '36.1874', '35.7074', '35.5103', '35.0136', '36.5254', '35.8400', '35.6493', '35.1736', '36.6706', '36.6488', '36.7881', '36.9185']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_a1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_a2 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_a2"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a2', '_atom_type.scat_Cromer_Mann_a2']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_a2"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['.322912', '.322912', '.565616', '0.6309', '.7508', '.7888', '1.1278', '.8849', '1.3326', '1.02', '3.1322', '2.2868', '1.63969', '2.6412', '3.51057', '3.1125', '3.1736', '3.9362', '2.1735', '3.8378', '1.9002', '3.3876', '3.0353', '3.20345', '4.1791', '5.2034', '7.1964', '7.2084', '6.6623', '7.4398', '7.4917', '7.3873', '7.9518', '7.3679', '8.0273', '7.3558', '7.62174', '8.73816', '8.23473', '7.3511', '7.3541', '7.7419', '8.14208', '7.3537', '7.7509', '7.81136', '7.3573', '7.362', '7.87194', '7.97057', '7.3573', '7.374', '7.3863', '7.3409', '7.3883', '7.88173', '7.292', '7.4005', '7.75868', '7.1676', '7.3573', '7.11181', '7.0318', '7.3862', '6.7006', '6.69883', '6.3747', '6.70003', '6.0701', '5.8196', '5.2358', '6.3338', '6.7286', '9.6435', '7.6598', '9.8184', '8.1373', '10.2946', '9.1531', '10.948', '10.0562', '12.0144', '18.0653', '13.3417', '17.2356', '18.2017', '18.0992', '11.175', '11.0948', '12.9182', '13.2885', '13.1787', '14.3501', '14.1259', '13.9806', '15.5017', '15.2096', '14.79', '16.6885', '15.9719', '16.2456', '17.6444', '17.2535', '18.5596', '18.1108', '19.1005', '19.0548', '19.7131', '19.0455', '18.933', '19.0302', '19.0138', '18.9949', '18.997', '19.0298', '19.1062', '19.1278', '19.297', '19.1136', '19.599', '19.3763', '19.7695', '19.559', '19.8186', '19.6697', '19.7491', '20.0539', '19.6847', '19.9339', '19.6095', '19.4258', '20.2599', '19.0886', '19.9504', '20.3745', '19.0798', '20.4208', '18.2185', '20.3271', '17.6383', '20.2861', '17.294', '20.0994', '16.4285', '19.7748', '15.8851', '19.332', '15.4345', '17.6817', '18.7614', '15.2208', '18.121', '15.1726', '18.4601', '15.2293', '18.8407', '15.43', '19.3763', '15.7189', '16.155', '15.2637', '16.7296', '15.862', '15.5512', '17.7639', '16.7224', '15.9829', '18.5913', '17.8204', '16.9029', '19.0417', '18.4973', '18.06', '19.1584', '20.4723', '18.3841', '13.0637', '19.5682', '18.8003', '12.951', '19.5026', '25.0946', '15.4733', '19.0211', '21.2816', '23.0547', '22.9064', '21.6700', '23.1032', '22.1112', '23.4219', '22.4418', '23.2948', '23.4128', '22.5259', '22.5326', '22.7584', '23.5964', '22.6130', '22.5787', '22.7286', '23.8083', '22.7169', '22.6460', '22.7181', '24.0992', '24.4096', '24.7736', '25.1995']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_a2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_a3 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_a3"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a3', '_atom_type.scat_Cromer_Mann_a3']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_a3"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['.140191', '.140191', '.415815', '0.3112', '.6175', '.3414', '.5391', '.7993', '1.0979', '1.5886', '2.0125', '1.5463', '1.52673', '1.517', '1.26064', '1.4546', '1.2674', '1.3998', '1.2269', '1.3284', '1.5936', '1.20296', '1.9891', '1.19453', '1.78', '1.4379', '6.2556', '6.5337', '0.6539', '1.0519', '6.359', '1.5899', '8.4372', '1.6409', '1.65943', '1.6991', '2.2793', '5.25691', '2.01341', '2.0703', '2.2884', '2.15343', '2.03081', '3.324', '3.58274', '2.87603', '3.0193', '3.5268', '3.56531', '2.76067', '3.5222', '4.1346', '3.3948', '4.0034', '4.7393', '4.76795', '4.4438', '5.3442', '5.22746', '5.6158', '6.2455', '5.78135', '5.1652', '6.4668', '4.3591', '6.06692', '3.7068', '6.06791', '3.4313', '3.9731', '5.6377', '5.5754', '5.5493', '5.1399', '5.8981', '5.422', '2.5654', '5.72629', '1.76795', '5.41732', '1.01118', '4.04183', '11.0177', '10.799', '12.8876', '11.7423', '11.4632', '6.57891', '4.64901', '4.86337', '9.32602', '4.71304', '4.73425', '3.32515', '2.53464', '5.29537', '4.32234', '2.89289', '4.8045', '5.27475', '4.3709', '4.461', '4.47128', '4.2948', '3.78897', '4.4585', '4.5648', '3.4182', '5.0371', '5.10789', '2.41253', '6.14487', '7.5138', '7.8069', '8.9767', '10.662', '10.2821', '10.888', '10.9054', '11.3727', '11.6323', '11.8513', '11.9369', '12.1233', '12.3856', '12.1329', '12.4668', '12.774', '12.12', '13.1235', '13.4396', '11.9202', '13.7603', '11.8034', '11.8509', '13.8518', '11.8708', '14.3167', '12.2471', '14.5596', '11.9812', '14.5583', '11.9788', '14.9779', '12.1506', '15.1542', '12.3339', '15.3087', '13.3335', '12.6072', '15.1', '12.8429', '14.7586', '12.7285', '14.5135', '12.8268', '14.4327', '13.0544', '14.5564', '14.9305', '14.7458', '15.6115', '13.6145', '14.2326', '15.7131', '13.2153', '13.7348', '25.5582', '14.3359', '12.7801', '21.6575', '16.8883', '12.8374', '15.538', '18.7478', '11.9328', '18.442', '19.1406', '12.0175', '16.5877', '19.1053', '19.2497', '13.1138', '9.49887', '8.0037', '12.1439', '12.4739', '7.91342', '12.5977', '8.19216', '12.7473', '9.78554', '14.1891', '14.9491', '12.2165', '12.0291', '14.0099', '15.6402', '12.9898', '12.7766', '14.3884', '16.7707', '13.5807', '13.3595', '14.7635', '17.3415', '17.3990', '17.8919', '18.3317']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_a3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_a4 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_a4"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a4', '_atom_type.scat_Cromer_Mann_a4']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_a4"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['.04081', '.04081', '.116973', '0.178', '.4653', '.1563', '.7029', '.1647', '.7068', '.865', '1.1663', '.867', '-20.307', '1.0243', '.940706', '1.1251', '1.1128', '1.0032', '2.3073', '.8497', '1.9646', '.528137', '1.541', '.41653', '1.4908', '1.5863', '1.6455', '2.3386', '1.6442', '.8659', '1.1915', '1.0211', '.8537', '1.468', '1.57936', '1.9021', '.087899', '1.92134', '1.5208', '2.0571', '.0223', '.016865', '-9.576', '1.4922', '.509107', '.113575', '2.2441', '.2184', '.323613', '.054447', '2.3045', '.4399', '.0724', '2.3488', '.7108', '.725591', '2.38', '.9773', '.847114', '1.6735', '1.5578', '1.14523', '2.41', '1.394', '2.9623', '1.0066', '3.683', '.859041', '4.2779', '4.3543', '3.9851', '3.7272', '3.5375', '1.5292', '2.7817', '2.6694', '-34.193', '3.26588', '-33.108', '3.65721', '-2.6479', '3.53346', '1.94715', '.337905', '3.7429', '2.30951', '.740625', '0.', '2.71263', '1.56756', '3.00964', '2.18535', '1.28918', '-6.1989', '-5.6526', '.605844', '0.', '-7.9492', '1.0463', '.357534', '0.', '1.6029', '0.', '2.0396', '0.', '2.4663', '.487', '.0193', '2.6827', '.288753', '0.', '2.5239', '2.2735', '2.8868', '1.99', '1.4953', '.9615', '2.6959', '.773634', '3.28719', '.336048', '3.33049', '.612376', '.144583', '2.82428', '.97518', '.296689', '2.85137', '1.51031', '2.87516', '2.89604', '2.71488', '2.9227', '3.87243', '3.26503', '3.54545', '3.7149', '2.95354', '3.773', '2.96577', '4.50073', '3.63837', '4.93676', '2.98233', '5.17379', '2.98706', '5.38348', '2.98963', '5.14657', '5.47647', '3.71601', '5.59415', '4.30013', '5.59927', '4.76492', '5.38695', '5.11982', '5.06412', '5.44174', '5.67589', '5.06795', '5.83377', '5.82008', '5.53672', '5.7837', '6.35234', '5.92034', '5.86', '6.58077', '6.52354', '5.9676', '6.48216', '6.89912', '5.52593', '6.82847', '7.00574', '5.9696', '7.01107', '6.96886', '6.4692', '7.10295', '6.91555', '7.02588', '7.42518', '7.4433', '2.11253', '3.21097', '7.65078', '4.08655', '7.05545', '4.80703', '5.29444', '4.17287', '4.1880', '5.37073', '4.79840', '1.21457', '4.18550', '5.43227', '4.92159', '1.75669', '3.47947', '5.66016', '5.18831', '2.28678', '3.49331', '4.21665', '4.23284', '4.24391']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_a4"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_b1 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_b1"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b1', '_atom_type.scat_Cromer_Mann_b1']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_b1"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['10.5109', '10.5109', '53.1368', '9.1037', '3.9546', '4.6237', '43.6427', '.0027', '23.2185', '20.8439', '.0057', '13.2771', '12.8573', '10.2825', '5.27756', '8.4042', '3.285', '2.6671', '2.8275', '2.1676', '3.0387', '1.93816', '2.4386', '1.64167', '1.9067', '1.4679', '.0104', '.0066', '0.9072', '12.7949', '12.6331', '10.4421', '-.0074', '9.0213', '.29854', '7.8508', '7.5243', '.22061', '.178847', '6.8657', '6.8818', '6.39535', '.679003', '6.1038', '5.66078', '5.59463', '5.3409', '5.2796', '4.91797', '4.8485', '4.7611', '4.6538', '4.6147', '4.2791', '4.1231', '3.90969', '3.8785', '3.6766', '3.5477', '3.5828', '3.3669', '3.37484', '3.2655', '2.9946', '3.0669', '2.81262', '2.8509', '2.53718', '2.6345', '2.4098', '2.1723', '2.2059', '1.9384', '1.7888', '1.7139', '1.5564', '1.4907', '1.4029', '1.35417', '1.27618', '1.2148', '1.18865', '.019175', '1.12446', '.2772', '.014734', '.014345', '1.03649', '.864132', '.80852', '.847329', '.844582', '.751536', '.764252', '.760825', '.698655', '.696219', '.683839', '.6446', '.646179', '.645643', '.5946', '.597922', '.5476', '.551522', '5.8303', '.5036', '5.764', '5.3034', '.467196', '5.44853', '4.81742', '4.347', '4.3579', '3.9282', '3.569', '3.552', '3.216', '3.21367', '2.94817', '2.9207', '2.81219', '2.77691', '2.65941', '2.77393', '2.6452', '2.54467', '2.66248', '2.52722', '2.5627', '2.47274', '2.31641', '2.3879', '2.27783', '2.22258', '2.25341', '2.13553', '2.24256', '2.05601', '2.1802', '1.9804', '2.07051', '1.91072', '2.07356', '1.84659', '2.02859', '1.78711', '1.9889', '1.78503', '1.73272', '1.90182', '1.68216', '1.83262', '1.59136', '1.77333', '1.50711', '1.72029', '1.42755', '1.67191', '1.62903', '1.37113', '1.59279', '1.34323', '1.30923', '1.51293', '1.32927', '1.24813', '.4611', '1.35321', '1.2199', '.545', '1.39507', '1.21152', '.65515', '1.4711', '1.1008', '.6902', '1.3366', '1.00566', '.704', '1.2356', '.91654', '.700999', '.685870', '.6631', '.646453', '.616341', '.604909', '.589092', '.579689', '.563359', '.555054', '.547751', '.5293', '.520480', '.516598', '.507079', '.511929', '.502322', '.498626', '.489810', '.499384', '.484938', '.481422', '.473204', '.483629', '.465154', '.451018', '.437533']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_b1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_b2 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_b2"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b2', '_atom_type.scat_Cromer_Mann_b2']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_b2"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['26.1257', '26.1257', '15.187', '3.3568', '1.0524', '1.9557', '1.8623', '.8313', '1.021', '10.2075', '9.8933', '5.7011', '4.17236', '4.2944', '14.7353', '3.4262', '8.8422', '6.1153', '79.2611', '4.7542', '.7426', '4.14553', '32.3337', '3.43757', '27.157', '22.2151', '1.1662', '1.1717', '14.8407', '.7748', '.7674', '.6599', '.6089', '.5729', '7.9629', '.5', '.457585', '7.04716', '6.67018', '.4385', '.4409', '.383349', '5.40135', '.392', '.344261', '.334393', '.3432', '.3435', '.294393', '.283303', '.3072', '.3053', '.3005', '.2784', '.2726', '.238668', '.2565', '.2449', '.22314', '.247', '.2274', '.244078', '.2333', '.2031', '.2412', '.22789', '.2516', '.205855', '.2647', '.2726', '16.5796', '19.3345', '16.5623', '17.3151', '14.7957', '14.0988', '12.6963', '12.8006', '11.2145', '11.916', '10.1483', '11.766', '1.13305', '.028781', '1.0958', '1.03031', '1.02238', '8.48061', '8.14487', '8.43467', '8.37164', '8.12534', '8.21758', '7.84438', '7.62436', '7.98929', '7.55573', '7.14833', '7.4726', '7.19123', '7.18544', '6.9089', '6.80639', '6.3776', '6.3247', '.5031', '5.8378', '.4655', '.4607', '5.22126', '.467973', '.420885', '.3814', '.3815', '0.344', '.3107', '.3086', '.2756', '.28331', '.244475', '.250698', '.226836', '.23154', '.21885', '.222087', '.214299', '.202481', '.210628', '.199237', '0.202088', '.196451', '.174081', '.1942', '.17353', '.16394', '.181951', '.155525', '.196143', '.149525', '.202172', '.143384', '.19794', '.139358', '.223545', '.13729', '.238849', '.136974', '.25711', '.15997', '.13879', '9.98519', '.142292', '9.5999', '.128903', '9.37046', '.116741', '9.2259', '.104621', '9.09227', '8.97948', '6.84706', '8.86553', '7.10909', '6.71983', '8.81174', '7.38979', '6.60834', '8.6216', '7.7395', '6.82872', '8.4484', '7.65105', '7.05639', '8.70751', '.517394', '6.53852', '2.3576', '.488383', '6.10926', '2.9238', '6.24149', '.039042', '3.55078', '3.97458', '4.0691', '4.17619', '3.87135', '3.57670', '3.65155', '3.41437', '3.46204', '3.24498', '3.41519', '3.3253', '3.12293', '3.05053', '2.89030', '3.25396', '3.03807', '2.96627', '2.81099', '3.26371', '2.96118', '2.89020', '2.73848', '3.20647', '3.08997', '3.04619', '3.00775']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_b2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_b3 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_b3"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b3', '_atom_type.scat_Cromer_Mann_b3']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_b3"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['3.14236', '3.14236', '186.576', '22.9276', '85.3905', '.6316', '103.483', '2.2758', '60.3498', '.5687', '28.9975', '.3239', '47.0179', '.2615', '.442258', '0.2306', '.3136', '.2001', '.3808', '.185', '31.5472', '.228753', '.6785', '.2149', '.526', '.2536', '18.5194', '19.5424', '43.8983', '213.187', '-.002', '85.7484', '10.3116', '136.108', '-.28604', '35.6338', '19.5361', '-.15762', '-.29263', '26.8938', '20.3004', '15.1908', '9.97278', '20.2626', '13.3075', '12.8288', '17.8674', '14.343', '10.8171', '10.4852', '15.3535', '12.0546', '11.6729', '13.5359', '10.2443', '8.35583', '12.1763', '8.873', '7.64468', '11.3966', '8.6625', '7.9876', '10.3163', '7.0826', '10.7805', '6.36441', '11.4468', '5.47913', '12.9479', '15.2372', '.2609', '.2871', '0.2261', '.2748', '.1603', '.1664', '24.5651', '.125599', '22.6599', '.117622', '21.6054', '.204785', '10.1621', '9.28206', '11.004', '9.53659', '8.78809', '.058881', '21.5707', '24.7997', '.017662', '.036495', '25.8749', '21.2487', '19.3317', '25.2052', '22.5057', '17.9144', '24.6605', '21.7326', '21.4072', '24.7008', '20.2521', '25.8499', '17.3595', '26.8909', '23.3752', '14.0049', '27.9074', '19.5902', '14.1259', '28.5284', '27.766', '29.5259', '26.4659', '24.3879', '23.7128', '20.2073', '20.0558', '18.7726', '17.8211', '17.6083', '16.5408', '15.7992', '16.7669', '15.323', '14.8137', '15.885', '14.1783', '15.1009', '14.3996', '12.1571', '13.7546', '11.6096', '11.311', '12.9331', '10.5782', '12.6648', '10.0499', '12.1899', '9.34972', '11.4407', '8.80018', '11.3604', '8.36225', '10.9975', '7.96778', '10.6647', '8.18304', '7.64412', '.261033', '7.33727', '.275116', '6.76232', '.295977', '6.31524', '.321703', '5.93667', '.3505', '.382661', '.165191', '.417916', '.204633', '.167252', '.424593', '.263297', '.16864', '1.4826', '.356752', '.212867', '1.5729', '.443378', '.284738', '1.96347', '7.43463', '.219074', '8.618', '6.7727', '.147041', '8.7937', '.469999', '5.71414', '9.55642', '11.3824', '14.0422', '23.1052', '19.9887', '12.6010', '18.5990', '12.9187', '17.8309', '13.4661', '16.9235', '16.0927', '12.7148', '12.5723', '13.1767', '15.3622', '12.1449', '11.9484', '12.3300', '14.9455', '11.5331', '11.3160', '11.5530', '14.3136', '13.4346', '12.8946', '12.4044']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_b3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_b4 a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_b4"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b4', '_atom_type.scat_Cromer_Mann_b4']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_b4"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['57.7997', '57.7997', '3.56709', '0.9821', '168.261', '10.0953', '.542', '5.1146', '.1403', '51.6512', '.5826', '32.9089', '-.01404', '26.1476', '47.3437', '21.7814', '129.424', '14.039', '7.1937', '10.1411', '85.0886', '8.28524', '81.6937', '6.65365', '68.1645', '56.172', '47.7784', '60.4486', '33.3929', '41.6841', '31.9128', '178.437', '25.9905', '51.3531', '16.0662', '116.105', '61.6558', '15.9768', '12.9464', '102.478', '115.122', '63.969', '.940464', '98.7399', '32.4224', '32.8761', '83.7543', '41.3235', '24.1281', '27.573', '76.8805', '31.2809', '38.5566', '71.1692', '25.6466', '18.3491', '66.3421', '22.1626', '16.9673', '64.8126', '25.8487', '19.897', '58.7097', '18.0995', '61.4135', '14.4122', '54.7625', '11.603', '47.7972', '43.8163', '41.4328', '58.1535', '39.3972', '164.934', '31.2087', '132.376', '-.0138', '104.354', '-.01319', '87.6627', '-.10276', '69.7957', '28.3389', '25.7228', '61.6584', '26.6307', '23.3452', '0.', '86.8472', '94.2928', '22.887', '20.8504', '98.6062', '-.01036', '-.0102', '76.8986', '0.', '.005127', '99.8156', '66.1147', '0.', '87.4825', '0.', '92.8029', '0.', '83.9571', '62.2061', '-.7583', '75.2825', '55.5113', '0.', '70.8403', '66.8776', '84.9304', '64.2658', '213.904', '59.4565', '167.202', '51.746', '133.124', '54.9453', '127.113', '43.1692', '62.2355', '143.644', '36.4065', '45.4643', '137.903', '30.8717', '132.721', '128.007', '24.8242', '123.174', '26.5156', '22.9966', '101.398', '21.7029', '115.362', '21.2773', '111.874', '19.581', '92.6566', '18.5908', '105.703', '17.8974', '102.961', '17.2922', '100.417', '20.39', '16.8153', '84.3298', '16.3535', '72.029', '14.0366', '63.3644', '12.4244', '57.056', '11.1972', '52.0861', '48.1647', '18.003', '45.0011', '20.3254', '17.4911', '38.6103', '22.9426', '16.9392', '36.3956', '26.4043', '18.659', '38.3246', '28.2262', '20.7482', '45.8149', '28.8482', '17.2114', '47.2579', '23.8132', '14.714', '48.0093', '20.3185', '12.8285', '47.0045', '45.4715', '44.2473', '150.645', '142.325', '29.8436', '117.020', '25.9443', '99.1722', '23.9533', '105.251', '100.613', '26.3394', '23.4582', '25.2017', '97.4908', '25.4928', '22.7502', '22.6581', '105.980', '24.3992', '21.8301', '20.9303', '102.273', '88.4834', '86.0030', '83.7881']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_b4"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_c a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_c"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_c', '_atom_type.scat_Cromer_Mann_c']"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_c"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Cromer-Mann coefficients
    for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors.

    f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['.003038', '.003038', '.002389', '0.0064', '.0377', '.0167', '.0385', '-6.1092', '-.1932', '.2156', '-11.529', '.2508', '21.9412', '.2776', '.653396', '0.3515', '.6760', '.4040', '.8584', '.4853', '1.1151', '.706786', '1.1407', '.746297', '1.1149', '.8669', '-9.5574', '-16.378', '1.44450', '1.4228', '-4.9978', '1.3751', '-14.875', '1.3329', '-6.6667', '1.2807', '.897155', '-14.652', '-13.280', '1.2199', '1.2298', '.656565', '1.71430', '1.1832', '.616898', '.518275', '1.0896', '1.0874', '.393974', '.251877', '1.0369', '1.0097', '.9707', '1.0118', '.9324', '.286667', '1.0341', '.8614', '.386044', '1.1910', '.8900', '1.14431', '1.3041', '.7807', '1.7189', '1.53545', '2.1313', '1.45572', '2.5310', '2.8409', '2.9557', '3.1776', '2.825', '3.4873', '2.0782', '2.5064', '41.4025', '1.91213', '40.2602', '2.06929', '9.41454', '3.75591', '-12.912', '-6.3934', '4.3875', '-14.421', '-14.316', '.344941', '5.40428', '5.37874', '-3.1892', '1.42357', '5.32800', '11.8678', '11.2835', '5.26593', '5.29160', '13.0174', '5.1790', '5.21572', '5.21404', '5.0694', '5.11937', '4.9391', '4.99635', '4.7821', '4.7861', '3.9182', '4.5909', '4.69626', '4.69263', '4.35200', '4.0712', '4.0714', '3.7118', '3.3352', '3.2791', '2.7731', '3.02902', '2.14678', '2.40860', '1.86264', '2.09013', '1.59180', '2.05830', '1.77132', '1.24285', '1.98486', '1.47588', '2.02876', '2.20963', '.954586', '2.5745', '1.36389', '.759344', '2.41960', '.645089', '3.58324', '.691967', '4.29728', '.689690', '4.56796', '.852795', '5.92046', '1.17613', '6.75621', '1.63929', '7.56672', '3.70983', '2.26001', '7.97628', '2.97573', '8.58154', '2.39699', '9.24354', '1.78555', '9.88750', '1.01074', '10.4720', '11.0005', '6.49804', '11.4722', '8.27903', '6.96824', '11.6883', '9.85329', '7.39534', '12.0658', '11.2299', '9.09680', '12.6089', '12.0205', '10.6268', '13.1746', '12.5258', '9.80270', '13.4118', '12.4734', '8.08428', '13.5782', '12.4711', '-6.7994', '13.6770', '13.7108', '13.6905', '13.7247', '13.6211', '13.5431', '13.5266', '13.4637', '13.4314', '13.3760', '13.4287', '13.3966', '13.3092', '13.2671', '13.1665', '13.3573', '13.2544', '13.2116', '13.1130', '13.3812', '13.1991', '13.1555', '13.0582', '13.3592', '13.2887', '13.2754', '13.2674']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_c"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Cromer_Mann_coeffs a owl:Class ;
    :prefLabel "_atom_type_scat.Cromer_Mann_coeffs"@en ;
    cif-:_definition.id "_atom_type_scat.Cromer_Mann_coeffs"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    The set of Cromer-Mann coefficients for generating X-ray scattering
    factors. [ c, a1, b1, a2, b2, a3, b3, a4, b4 ]
    Ref: International Tables for Crystallography, Vol. C
            (1991) Table 6.1.1.4"""@en ;
    cif-:_method.expression """
    With t  as  atom_type_scat

     _atom_type_scat.Cromer_Mann_coeffs  =          [ t.Cromer_Mann_c,
                                    t.Cromer_Mann_a1, t.Cromer_Mann_b1,
                                    t.Cromer_Mann_a2, t.Cromer_Mann_b2,
                                    t.Cromer_Mann_a3, t.Cromer_Mann_b3,
                                    t.Cromer_Mann_a4, t.Cromer_Mann_b4 ]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Cromer_Mann_coeffs"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[9]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:List,
        cif-:Number,
        cif-:Real .

:_atom_type_scat.Gaussian_coefs a owl:Class ;
    :prefLabel "_atom_type_scat.Gaussian_coefs"@en ;
    cif-:_definition.id "_atom_type_scat.Gaussian_coefs"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    The set of Gaussian coefficients for generating X-ray scattering factors:
    [ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ].

    f(s; Z) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:N)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Gaussian_coefs"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:List,
        cif-:Measurand,
        cif-:Real .

:_atom_type_scat.Gaussian_coefs_su a owl:Class ;
    :prefLabel "_atom_type_scat.Gaussian_coefs_su"@en ;
    cif-:_definition.id "_atom_type_scat.Gaussian_coefs_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_type_scat.Gaussian_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.linked_item_id "_atom_type_scat.Gaussian_coefs"@en ;
    cif-:_name.object_id "Gaussian_coefs_su"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:List,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_type_scat.Gaussian_lower_limit a owl:Class ;
    :prefLabel "_atom_type_scat.Gaussian_lower_limit"@en ;
    cif-:_definition.id "_atom_type_scat.Gaussian_lower_limit"@en ;
    cif-:_definition.update "2023-04-09"@en ;
    cif-:_description.text """
    The inclusive lower limit of s for which the corresponding Gaussian
    coefficients are valid.

    See _atom_type_scat.Gaussian_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Gaussian_lower_limit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.Gaussian_upper_limit a owl:Class ;
    :prefLabel "_atom_type_scat.Gaussian_upper_limit"@en ;
    cif-:_definition.id "_atom_type_scat.Gaussian_upper_limit"@en ;
    cif-:_definition.update "2023-04-09"@en ;
    cif-:_description.text """
    The exclusive upper limit of s for which the corresponding Gaussian
    coefficients are valid.

    See _atom_type_scat.Gaussian_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "Gaussian_upper_limit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion"@en ;
    cif-:_definition.update "2013-04-28"@en ;
    cif-:_description.text """
    The anomalous dispersion scattering factor in its complex form
    for this atom type and radiation by _diffrn_radiation_wavelength.value"""@en ;
    cif-:_method.expression """
    With s as atom_type_scat

            d = Complex( s.dispersion_real, s.dispersion_imag )

       if(_reflns.apply_dispersion_to_Fcalc == 'no')   d = 0.

                _atom_type_scat.dispersion = d"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Complex"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Complex,
        cif-:Derived,
        cif-:Number,
        cif-:Single .

:_atom_type_scat.dispersion_imag a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_imag"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_dispersion_imag', '_atom_type.scat_dispersion_imag']"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_imag"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    The imaginary component of the anomalous dispersion scattering factors
    for this atom type and radiation by _diffrn_radiation_wavelength.value"""@en ;
    cif-:_method.expression """
    With q as atom_type_scat

     If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_Cu
     If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_Mo

             _atom_type_scat.dispersion_imag = a"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_imag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion_imag_Cu a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_imag_Cu"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_imag_Cu"@en ;
    cif-:_definition.update "2023-06-01"@en ;
    cif-:_description.text """
    The imaginary component of the anomalous dispersion scattering factors
    for this atom type and Cu Kα radiation."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.0', '0.001', '0.004', '0.009', '0.018', '0.032', '0.053', '0.083', '0.124', '0.177', '0.246', '0.33', '0.434', '0.557', '0.702', '0.872', '1.066', '1.286', '1.533', '1.807', '2.11', '2.443', '2.808', '3.204', '3.608', '0.509', '0.589', '0.678', '0.777', '0.886', '1.006', '1.139', '1.283', '1.439', '1.608', '1.82', '2.025', '2.245', '2.482', '2.735', '3.005', '3.296', '3.605', '3.934', '4.282', '4.653', '5.045', '5.459', '5.894', '6.352', '6.835', '7.348', '7.904', '8.46', '9.036', '9.648', '10.535', '10.933', '11.614', '12.32', '11.276', '11.946', '9.242', '9.748', '3.704', '3.937', '4.181', '4.432', '4.693', '4.977', '5.271', '5.577', '5.891', '6.221', '6.566', '6.925', '7.297', '7.686', '8.089', '8.505', '8.93', '9.383', '9.843', '10.317', '10.803', '11.296', '11.799', '12.33', '12.868', '13.409', '13.967', '14.536', '15.087', '15.634', '16.317', '16.93']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_imag_Cu"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion_imag_Mo a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_imag_Mo"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_imag_Mo"@en ;
    cif-:_definition.update "2023-06-01"@en ;
    cif-:_description.text """
    The imaginary component of the anomalous dispersion scattering factors
    for this atom type and Mo Kα radiation."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.0', '0.0', '0.001', '0.002', '0.003', '0.006', '0.01', '0.016', '0.025', '0.036', '0.052', '0.071', '0.095', '0.124', '0.159', '0.201', '0.25', '0.306', '0.372', '0.446', '0.53', '0.624', '0.729', '0.845', '0.973', '1.113', '1.266', '1.431', '1.609', '1.801', '2.007', '2.223', '2.456', '2.713', '2.973', '3.264', '3.542', '0.56', '0.621', '0.688', '0.759', '0.836', '0.919', '1.007', '1.101', '1.202', '1.31', '1.424', '1.546', '1.675', '1.812', '1.958', '2.119', '2.282', '2.452', '2.632', '2.845', '3.018', '3.225', '3.442', '3.669', '3.904', '4.151', '4.41', '4.678', '4.958', '5.248', '5.548', '5.858', '6.185', '6.523', '6.872', '7.232', '7.605', '7.99', '8.388', '8.798', '9.223', '9.659', '10.102', '10.559', '11.042', '9.961', '10.403', '7.754', '8.105', '8.472', '8.87', '9.284', '9.654', '4.148', '4.33', '4.511', '4.697', '4.908', '5.107']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_imag_Mo"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion_real a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_real"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_dispersion_real', '_atom_type.scat_dispersion_real']"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_real"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The real component of the anomalous dispersion scattering factors
    for this atom type and radiation by _diffrn_radiation_wavelength.value"""@en ;
    cif-:_method.expression """
    With q as atom_type_scat

     If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_Cu
     If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_Mo

             _atom_type_scat.dispersion_real = a"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_real"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion_real_Cu a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_real_Cu"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_real_Cu"@en ;
    cif-:_definition.update "2023-06-01"@en ;
    cif-:_description.text """
    The real component of the anomalous dispersion scattering factors
    for this atom type and Cu Kα radiation."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.001', '0.003', '0.008', '0.017', '0.029', '0.047', '0.069', '0.097', '0.129', '0.165', '0.204', '0.244', '0.283', '0.319', '0.348', '0.366', '0.365', '0.341', '0.285', '0.189', '0.035', '-0.198', '-0.568', '-1.179', '-2.464', '-2.956', '-2.019', '-1.612', '-1.354', '-1.163', '-1.011', '-0.879', '-0.767', '-0.665', '-0.574', '-0.465', '-0.386', '-0.314', '-0.248', '-0.191', '-0.145', '-0.105', '-0.077', '-0.059', '-0.06', '-0.079', '-0.126', '-0.194', '-0.287', '-0.418', '-0.579', '-0.783', '-1.022', '-1.334', '-1.716', '-2.17', '-2.939', '-3.431', '-4.357', '-5.696', '-7.718', '-9.242', '-9.498', '-10.423', '-12.255', '-9.733', '-8.488', '-7.701', '-7.133', '-6.715', '-6.351', '-6.048', '-5.79', '-5.581', '-5.391', '-5.233', '-5.096', '-4.99', '-4.883', '-4.818', '-4.776', '-4.756', '-4.772', '-4.787', '-4.833', '-4.898', '-4.994', '-5.091', '-5.216', '-5.359', '-5.529', '-5.712', '-5.93', '-6.176', '-6.498', '-6.798']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_real_Cu"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion_real_Mo a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_real_Mo"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_real_Mo"@en ;
    cif-:_definition.update "2023-06-01"@en ;
    cif-:_description.text """
    The real component of the anomalous dispersion scattering factors
    for this atom type and Mo Kα radiation."""@en ;
    cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.002', '0.004', '0.008', '0.014', '0.021', '0.03', '0.042', '0.056', '0.072', '0.09', '0.11', '0.132', '0.155', '0.179', '0.203', '0.226', '0.248', '0.267', '0.284', '0.295', '0.301', '0.299', '0.285', '0.263', '0.222', '0.163', '0.081', '-0.03', '-0.178', '-0.374', '-0.652', '-1.044', '-1.657', '-2.951', '-2.965', '-2.197', '-1.825', '-1.59', '-1.42', '-1.287', '-1.177', '-1.085', '-1.005', '-0.936', '-0.873', '-0.816', '-0.772', '-0.726', '-0.684', '-0.644', '-0.613', '-0.588', '-0.564', '-0.53', '-0.535', '-0.53', '-0.533', '-0.542', '-0.564', '-0.591', '-0.619', '-0.666', '-0.723', '-0.795', '-0.884', '-0.988', '-1.118', '-1.258', '-1.421', '-1.598', '-1.816', '-2.066', '-2.352', '-2.688', '-3.084', '-3.556', '-4.133', '-4.861', '-5.924', '-7.444', '-8.862', '-7.912', '-7.62', '-7.725', '-8.127', '-8.96', '-10.673', '-11.158', '-9.725', '-8.926', '-8.416', '-7.99', '-7.683']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_real_Mo"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.dispersion_source a owl:Class ;
    :prefLabel "_atom_type_scat.dispersion_source"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_dispersion_source', '_atom_type.scat_dispersion_source']"@en ;
    cif-:_definition.id "_atom_type_scat.dispersion_source"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Reference to source of real and imaginary dispersion
    corrections for scattering factors used for this atom type."""@en ;
    cif-:_description_example.case "International Tables Vol. IV Table 2.3.1"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "dispersion_source"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_type_scat.exponential_polynomial_coefs a owl:Class ;
    :prefLabel "_atom_type_scat.exponential_polynomial_coefs"@en ;
    cif-:_definition.id "_atom_type_scat.exponential_polynomial_coefs"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    The set of polynomial coefficients for generating X-ray scattering factors:
    [ a_0, a_1, ... , a_N ].

    f(s; Z) = exp(Sum(a~i~ * s^i^), i=0:N)

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "exponential_polynomial_coefs"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:List,
        cif-:Measurand,
        cif-:Real .

:_atom_type_scat.exponential_polynomial_coefs_su a owl:Class ;
    :prefLabel "_atom_type_scat.exponential_polynomial_coefs_su"@en ;
    cif-:_definition.id "_atom_type_scat.exponential_polynomial_coefs_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.linked_item_id "_atom_type_scat.exponential_polynomial_coefs"@en ;
    cif-:_name.object_id "exponential_polynomial_coefs_su"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:List,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_type_scat.exponential_polynomial_lower_limit a owl:Class ;
    :prefLabel "_atom_type_scat.exponential_polynomial_lower_limit"@en ;
    cif-:_definition.id "_atom_type_scat.exponential_polynomial_lower_limit"@en ;
    cif-:_definition.update "2023-04-09"@en ;
    cif-:_description.text """
    The inclusive lower limit of s for which the corresponding exponential
    polynomial coefficients are valid.

    See _atom_type_scat.exponential_polynomial_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "exponential_polynomial_lower_limit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.exponential_polynomial_upper_limit a owl:Class ;
    :prefLabel "_atom_type_scat.exponential_polynomial_upper_limit"@en ;
    cif-:_definition.id "_atom_type_scat.exponential_polynomial_upper_limit"@en ;
    cif-:_definition.update "2023-04-09"@en ;
    cif-:_description.text """
    The exclusive upper limit of s for which the corresponding exponential
    polynomial coefficients are valid.

    See _atom_type_scat.exponential_polynomial_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "exponential_polynomial_upper_limit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.hi_ang_Fox_c0 a owl:Class ;
    :prefLabel "_atom_type_scat.hi_ang_Fox_c0"@en ;
    cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c0"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Fox et al. coefficients
    for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors.

    f(s) = exp(Sum(c~i~ * s^i^, i=0:3))

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['-4.8', '-4.8', '-4.8', '0.52543', '0.89463', '0.89463', '1.2584', '1.2584', '1.6672', '1.70560', '1.54940', '1.30530', '1.30530', '1.16710', '1.16710', '1.09310', '0.84558', '0.84558', '0.71877', '0.71877', '0.67975', '0.67975', '0.70683', '0.70683', '0.85532', '1.10400', '1.42320', '1.42320', '1.82020', '2.26550', '2.26550', '2.71740', '2.71740', '3.11730', '3.11730', '3.45360', '3.45360', '3.45360', '3.45360', '3.71270', '3.71270', '3.71270', '3.71270', '3.87870', '3.87870', '3.87870', '3.98550', '3.98550', '3.98550', '3.98550', '3.99790', '3.99790', '3.99790', '3.95900', '3.95900', '3.95900', '3.86070', '3.86070', '3.86070', '3.72510', '3.72510', '3.72510', '3.55950', '3.55950', '3.37560', '3.37560', '3.17800', '3.17800', '2.97740', '2.78340', '2.60610', '2.60610', '2.44280', '2.30990', '2.30990', '2.21070', '2.21070', '2.14220', '2.14220', '2.12690', '2.12690', '2.12120', '2.12120', '2.12120', '2.18870', '2.18870', '2.18870', '2.18870', '2.25730', '2.37300', '2.37300', '2.37300', '2.50990', '2.50990', '2.50990', '2.67520', '2.67520', '2.67520', '2.88690', '2.88690', '2.88690', '3.08430', '3.08430', '3.31400', '3.31400', '3.49840', '3.49840', '3.49840', '3.70410', '3.70410', '3.70410', '3.88240', '4.08010', '4.08010', '4.24610', '4.38910', '4.38910', '4.51070', '4.51070', '4.60250', '4.60250', '4.69060', '4.69060', '4.69060', '4.72150', '4.72150', '4.72150', '4.75090', '4.75090', '4.74070', '4.71700', '4.71700', '4.66940', '4.66940', '4.66940', '4.61010', '4.61010', '4.52550', '4.52550', '4.45230', '4.45230', '4.37660', '4.37660', '4.29460', '4.29460', '4.21330', '4.21330', '4.13430', '4.13430', '4.13430', '4.04230', '4.04230', '3.95160', '3.95160', '3.85000', '3.85000', '3.76510', '3.76510', '3.67600', '3.60530', '3.60530', '3.53130', '3.53130', '3.53130', '3.47070', '3.47070', '3.47070', '3.41630', '3.41630', '3.41630', '3.37350', '3.37350', '3.37350', '3.34590', '3.34590', '3.34590', '3.32330', '3.32330', '3.32330', '3.31880', '3.31880', '3.31880', '3.32030', '3.34250', '3.37780', '3.41990', '3.47530', '3.47530', '3.49020', '3.49020', '3.61060', '3.61060', '3.68630', '3.76650', '3.76650', '3.76650', '3.76650', '3.82870', '3.82870', '3.82870', '3.82870', '3.88970', '3.88970', '3.88970', '3.88970', '3.95060', '4.01470', '4.07780', '4.14210']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "hi_ang_Fox_c0"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.hi_ang_Fox_c1 a owl:Class ;
    :prefLabel "_atom_type_scat.hi_ang_Fox_c1"@en ;
    cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c1"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Fox et al. coefficients
    for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors.

    f(s) = exp(Sum(c~i~ * s^i^, i=0:3))

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['-.5', '-.5', '-.5', '-3.433', '-2.4366', '-2.4366', '-1.9459', '-1.9459', '-1.8556', '-1.56760', '-1.20190', '-0.83742', '-0.83742', '-0.63203', '-0.63203', '-0.50221', '-0.26294', '-0.26294', '-0.13144', '-0.13144', '-0.08756', '-0.08756', '-0.09888', '-0.09888', '-0.21262', '-0.40325', '-0.63936', '-0.63936', '-0.92776', '-1.24530', '-1.24530', '-1.55670', '-1.55670', '-1.81380', '-1.81380', '-2.01150', '-2.01150', '-2.01150', '-2.01150', '-2.13920', '-2.13920', '-2.13920', '-2.13920', '-2.19000', '-2.19000', '-2.19000', '-2.18850', '-2.18850', '-2.18850', '-2.18850', '-2.11080', '-2.11080', '-2.11080', '-1.99650', '-1.99650', '-1.99650', '-1.88690', '-1.88690', '-1.88690', '-1.65500', '-1.65500', '-1.65500', '-1.45100', '-1.45100', '-1.23910', '-1.23910', '-1.02230', '-1.02230', '-0.81038', '-0.61110', '-0.43308', '-0.43308', '-0.27244', '-0.14328', '-0.14328', '-0.04770', '-0.04770', '0.01935', '0.01935', '0.08618', '0.08618', '0.05381', '0.05381', '0.05381', '-0.00655', '-0.00655', '-0.00655', '-0.00655', '-0.05737', '-0.15040', '-0.15040', '-0.15040', '-0.25906', '-0.25906', '-0.25906', '-0.39137', '-0.39137', '-0.39137', '-0.56119', '-0.56119', '-0.56119', '-0.71450', '-0.71450', '-0.89697', '-0.89697', '-1.02990', '-1.02990', '-1.02990', '-1.18270', '-1.18270', '-1.18270', '-1.30980', '-1.45080', '-1.45080', '-1.56330', '-1.65420', '-1.65420', '-1.72570', '-1.72570', '-1.77070', '-1.77070', '-1.81790', '-1.81790', '-1.81790', '-1.81390', '-1.81390', '-1.81390', '-1.80800', '-1.80800', '-1.76600', '-1.71410', '-1.71410', '-1.64140', '-1.64140', '-1.64140', '-1.55750', '-1.55750', '-1.45520', '-1.45520', '-1.36440', '-1.36440', '-1.27460', '-1.27460', '-1.18170', '-1.18170', '-1.09060', '-1.09060', '-1.00310', '-1.00310', '-1.00310', '-0.90518', '-0.90518', '-0.80978', '-0.80978', '-0.70599', '-0.70599', '-0.61807', '-0.61807', '-0.52688', '-0.45420', '-0.45420', '-0.37856', '-0.37856', '-0.37856', '-0.31534', '-0.31534', '-0.31534', '-0.25987', '-0.25987', '-0.25987', '-0.21428', '-0.21428', '-0.21428', '-0.18322', '-0.18322', '-0.18322', '-0.15596', '-0.15596', '-0.15596', '-0.14554', '-0.14554', '-0.14554', '-0.13999', '-0.15317', '-0.17800', '-0.20823', '-0.25005', '-0.25005', '-0.25109', '-0.25109', '-0.35409', '-0.35409', '-0.41329', '-0.47542', '-0.47542', '-0.47542', '-0.47542', '-0.51955', '-0.51955', '-0.51955', '-0.51955', '-0.56296', '-0.56296', '-0.56296', '-0.56296', '-0.60554', '-0.65062', '-0.69476', '-0.73977']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "hi_ang_Fox_c1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.hi_ang_Fox_c2 a owl:Class ;
    :prefLabel "_atom_type_scat.hi_ang_Fox_c2"@en ;
    cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c2"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Fox et al. coefficients
    for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors.

    f(s) = exp(Sum(c~i~ * s^i^, i=0:3))

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.480070', '0.232500', '0.232500', '0.130460', '0.130460', '0.160440', '0.118930', '0.051064', '-0.016738', '-0.016738', '-0.040207', '-0.040207', '-0.053648', '-0.087884', '-0.087884', '-0.120900', '-0.120900', '-0.095431', '-0.095431', '-0.098356', '-0.098356', '-0.037390', '0.020094', '0.084722', '0.084722', '0.159220', '0.238330', '0.238330', '0.313170', '0.313170', '0.371390', '0.371390', '0.413170', '0.413170', '0.413170', '0.413170', '0.435610', '0.435610', '0.435610', '0.435610', '0.438670', '0.438670', '0.438670', '0.427960', '0.427960', '0.427960', '0.427960', '0.398170', '0.398170', '0.398170', '0.360630', '0.360630', '0.360630', '0.312390', '0.312390', '0.312390', '0.260290', '0.260290', '0.260290', '0.203390', '0.203390', '0.146160', '0.146160', '0.089119', '0.089119', '0.034861', '-0.014731', '-0.057381', '-0.057381', '-0.095570', '-0.122600', '-0.122600', '-0.141100', '-0.141100', '-0.152240', '-0.152240', '-0.149190', '-0.149190', '-0.150070', '-0.150070', '-0.150070', '-0.125340', '-0.125340', '-0.125340', '-0.125340', '-0.107450', '-0.077694', '-0.077694', '-0.077694', '-0.044719', '-0.044719', '-0.044719', '-0.005894', '-0.005894', '-0.005894', '0.042189', '0.042189', '0.042189', '0.084482', '0.084482', '0.135030', '0.135030', '0.168990', '0.168990', '0.168990', '0.208920', '0.208920', '0.208920', '0.241170', '0.276730', '0.276730', '0.304200', '0.325450', '0.325450', '0.341320', '0.341320', '0.349970', '0.349970', '0.360280', '0.360280', '0.360280', '0.356480', '0.356480', '0.356480', '0.351970', '0.351970', '0.337430', '0.320800', '0.320800', '0.298580', '0.298580', '0.298580', '0.273190', '0.273190', '0.243770', '0.243770', '0.217540', '0.217540', '0.192540', '0.192540', '0.167060', '0.167060', '0.142390', '0.142390', '0.118810', '0.118810', '0.118810', '0.092889', '0.092889', '0.067951', '0.067951', '0.041103', '0.041103', '0.018568', '0.018568', '-0.004706', '-0.022529', '-0.022529', '-0.041174', '-0.041174', '-0.041174', '-0.056487', '-0.056487', '-0.056487', '-0.069030', '-0.069030', '-0.069030', '-0.079013', '-0.079013', '-0.079013', '-0.084911', '-0.084911', '-0.084911', '-0.089878', '-0.089878', '-0.089878', '-0.090198', '-0.090198', '-0.090198', '-0.089333', '-0.083350', '-0.074320', '-0.064000', '-0.050660', '-0.050660', '-0.049651', '-0.049651', '-0.018926', '-0.018926', '-0.001192', '0.016850', '0.016850', '0.016850', '0.016850', '0.029804', '0.029804', '0.029804', '0.029804', '0.042597', '0.042597', '0.042597', '0.042597', '0.054967', '0.067922', '0.080547', '0.093342']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "hi_ang_Fox_c2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.hi_ang_Fox_c3 a owl:Class ;
    :prefLabel "_atom_type_scat.hi_ang_Fox_c3"@en ;
    cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c3"@en ;
    cif-:_definition.update "2023-06-03"@en ;
    cif-:_description.text """
    The set of data items used to define Fox et al. coefficients
    for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors.

    f(s) = exp(Sum(c~i~ * s^i^, i=0:3))

    where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength
    of the incident radiation in angstroms.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5"""@en ;
    cif-:_enumeration.def_index_id "_atom_type.symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '-0.0254760', '-0.0071949', '-0.0071949', '-0.0004297', '-0.0004297', '-0.0065981', '-0.0042715', '0.0002472', '0.0047500', '0.0047500', '0.0054352', '0.0054352', '0.0060957', '0.0076974', '0.0076974', '0.0082738', '0.0082738', '0.0072294', '0.0072294', '0.0055631', '0.0055631', '0.0020731', '-0.0026058', '-0.0076135', '-0.0076135', '-0.0132510', '-0.0191290', '-0.0191290', '-0.0245670', '-0.0245670', '-0.0285330', '-0.0285330', '-0.0311710', '-0.0311710', '-0.0311710', '-0.0311710', '-0.0322040', '-0.0322040', '-0.0322040', '-0.0322040', '-0.0317520', '-0.0317520', '-0.0317520', '-0.0302150', '-0.0302150', '-0.0302150', '-0.0302150', '-0.0271990', '-0.0271990', '-0.0271990', '-0.0237050', '-0.0237050', '-0.0237050', '-0.0194290', '-0.0194290', '-0.0194290', '-0.0149760', '-0.0149760', '-0.0149760', '-0.0102160', '-0.0102160', '-0.0055471', '-0.0055471', '-0.0009984', '-0.0009984', '0.0032231', '0.0069837', '0.0100950', '0.0100950', '0.0127070', '0.0145320', '0.0145320', '0.0155410', '0.0155410', '0.0159630', '0.0159630', '0.0151820', '0.0151820', '0.0150150', '0.0150150', '0.0150150', '0.0124010', '0.0124010', '0.0124010', '0.0124010', '0.0106630', '0.0079060', '0.0079060', '0.0079060', '0.0049443', '0.0049443', '0.0049443', '0.0015404', '0.0015404', '0.0015404', '-0.0025659', '-0.0025659', '-0.0025659', '-0.0060990', '-0.0060990', '-0.0103910', '-0.0103910', '-0.0129860', '-0.0129860', '-0.0129860', '-0.0161640', '-0.0161640', '-0.0161640', '-0.0186420', '-0.0213920', '-0.0213920', '-0.0234290', '-0.0249220', '-0.0249220', '-0.0259590', '-0.0259590', '-0.0264050', '-0.0264050', '-0.0270670', '-0.0270670', '-0.0270670', '-0.0265180', '-0.0265180', '-0.0265180', '-0.0259010', '-0.0259010', '-0.0244210', '-0.0228170', '-0.0228170', '-0.0207460', '-0.0207460', '-0.0207460', '-0.0184040', '-0.0184040', '-0.0157950', '-0.0157950', '-0.0134550', '-0.0134550', '-0.0113090', '-0.0113090', '-0.0091467', '-0.0091467', '-0.0070804', '-0.0070804', '-0.0051120', '-0.0051120', '-0.0051120', '-0.0029820', '-0.0029820', '-0.0009620', '-0.0009620', '0.0011842', '0.0011842', '0.0029787', '0.0029787', '0.0048180', '0.0061700', '0.0061700', '0.0075967', '0.0075967', '0.0075967', '0.0087492', '0.0087492', '0.0087492', '0.0096224', '0.0096224', '0.0096224', '0.0102850', '0.0102850', '0.0102850', '0.0105970', '0.0105970', '0.0105970', '0.0108380', '0.0108380', '0.0108380', '0.0106850', '0.0106850', '0.0106850', '0.0104380', '0.0097641', '0.0088510', '0.0078354', '0.0065836', '0.0065836', '0.0064340', '0.0064340', '0.0036849', '0.0036849', '0.0020878', '0.0005060', '0.0005060', '0.0005060', '0.0005060', '-0.0006566', '-0.0006566', '-0.0006566', '-0.0006566', '-0.0018080', '-0.0018080', '-0.0018080', '-0.0018080', '-0.0029112', '-0.0040588', '-0.0051729', '-0.0062981']"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "hi_ang_Fox_c3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstrom_cubed"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.hi_ang_Fox_coeffs a owl:Class ;
    :prefLabel "_atom_type_scat.hi_ang_Fox_coeffs"@en ;
    cif-:_definition.id "_atom_type_scat.hi_ang_Fox_coeffs"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    The set of Fox et al. coefficients for generating high angle
    X-ray scattering factors. [ c0, c1, c2, c3 ]
    Ref: International Tables for Crystallography, Vol. C
         (1991) Table 6.1.1.5"""@en ;
    cif-:_method.expression """
     With t  as  atom_type_scat

    _atom_type_scat.hi_ang_Fox_coeffs  =
    [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "hi_ang_Fox_coeffs"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[4]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:List,
        cif-:Number,
        cif-:Real .

:_atom_type_scat.inv_Mott_Bethe_coefs a owl:Class ;
    :prefLabel "_atom_type_scat.inv_Mott_Bethe_coefs"@en ;
    cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_coefs"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    The set of Gaussian coefficients for use in the inverse Mott-Bethe
    relationship for generating X-ray scattering factors:
    [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ].

    f(s; Z) =
    Z - 8π * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N))

    where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number.
    θ is the diffraction angle and λ is the wavelength of the incident
    radiation in angstroms."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "inv_Mott_Bethe_coefs"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:List,
        cif-:Measurand,
        cif-:Real .

:_atom_type_scat.inv_Mott_Bethe_coefs_su a owl:Class ;
    :prefLabel "_atom_type_scat.inv_Mott_Bethe_coefs_su"@en ;
    cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_coefs_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.linked_item_id "_atom_type_scat.inv_Mott_Bethe_coefs"@en ;
    cif-:_name.object_id "inv_Mott_Bethe_coefs_su"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "unspecified"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:List,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_atom_type_scat.inv_Mott_Bethe_lower_limit a owl:Class ;
    :prefLabel "_atom_type_scat.inv_Mott_Bethe_lower_limit"@en ;
    cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_lower_limit"@en ;
    cif-:_definition.update "2023-04-09"@en ;
    cif-:_description.text """
    The inclusive lower limit of s for which the corresponding Gaussian
    coefficients are valid.

    See _atom_type_scat.inv_Mott_Bethe_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "inv_Mott_Bethe_lower_limit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.inv_Mott_Bethe_upper_limit a owl:Class ;
    :prefLabel "_atom_type_scat.inv_Mott_Bethe_upper_limit"@en ;
    cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_upper_limit"@en ;
    cif-:_definition.update "2023-04-09"@en ;
    cif-:_description.text """
    The exclusive upper limit of s for which the corresponding Gaussian
    coefficients are valid.

    See _atom_type_scat.inv_Mott_Bethe_coefs."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "inv_Mott_Bethe_upper_limit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.length_neutron a owl:Class ;
    :prefLabel "_atom_type_scat.length_neutron"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_length_neutron', '_atom_type.scat_length_neutron']"@en ;
    cif-:_definition.id "_atom_type_scat.length_neutron"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The bound coherent scattering length for the atom type at the
    isotopic composition used for the diffraction experiment."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "length_neutron"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "femtometres"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_atom_type_scat.source a owl:Class ;
    :prefLabel "_atom_type_scat.source"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_source', '_atom_type.scat_source']"@en ;
    cif-:_definition.id "_atom_type_scat.source"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Reference to source of scattering factors used for this atom type."""@en ;
    cif-:_description_example.case "International Tables Vol. IV Table 2.4.6B"@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "source"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_atom_type_scat.symbol a owl:Class ;
    :prefLabel "_atom_type_scat.symbol"@en ;
    cif-:_alias.definition_id "_atom_type_scat_symbol"@en ;
    cif-:_definition.id "_atom_type_scat.symbol"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    The identity of the atom specie(s) representing this atom type.
    See _atom_type.symbol for further details."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_atom_type_scat.versus_stol_list a owl:Class ;
    :prefLabel "_atom_type_scat.versus_stol_list"@en ;
    cif-:_alias.definition_id "['_atom_type_scat_versus_stol_list', '_atom_type.scat_versus_stol_list']"@en ;
    cif-:_definition.id "_atom_type_scat.versus_stol_list"@en ;
    cif-:_definition.update "2023-07-05"@en ;
    cif-:_definition_replaced.by "['_atom_scat_versus_stol.atom_type', '_atom_scat_versus_stol.stol_value', '_atom_scat_versus_stol.scat_value']"@en ;
    cif-:_definition_replaced.id "['1', '2', '3']"@en ;
    cif-:_description.text """
    Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be
    used instead of this item.

    A table of scattering factors as a function of sin(θ)/λ (sin theta over
    lambda, stol). This table should be well-commented to indicate the items
    present. Regularly formatted lists are strongly recommended."""@en ;
    cif-:_name.category_id "atom_type_scat"@en ;
    cif-:_name.object_id "versus_stol_list"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :ATOM_TYPE_SCAT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit.block_DOI a owl:Class ;
    :prefLabel "_audit.block_DOI"@en ;
    cif-:_alias.definition_id "_audit_block_DOI"@en ;
    cif-:_definition.id "_audit.block_DOI"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    The digital object identifier (DOI) registered to identify
    the data set publication represented by the current
    data block. This can be used as a unique identifier for
    the data block so long as the code used is a valid DOI
    (i.e. begins with a valid publisher prefix assigned by a
    Registration Agency and a suffix guaranteed to be unique
    by the publisher) and has had its metadata deposited
    with a DOI Registration Agency.

    A DOI is a unique character string identifying any
    object of intellectual property. It provides a
    persistent identifier for an object on a digital network
    and permits the association of related current data in a
    structured extensible way. A DOI is an implementation
    of the Internet concepts of Uniform Resource Name and
    Universal Resource Locator managed according to the
    specifications of the International DOI Foundation
    (see https://www.doi.org/)."""@en ;
    cif-:_description_example.case "10.5517/CC6V9DQ"@en ;
    cif-:_name.category_id "audit"@en ;
    cif-:_name.object_id "block_DOI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :AUDIT,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_audit.block_code a owl:Class ;
    :prefLabel "_audit.block_code"@en ;
    cif-:_alias.definition_id "['_audit_block_code', '_audit.revision_id']"@en ;
    cif-:_definition.id "_audit.block_code"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    A unique block code identifier for each revision."""@en ;
    cif-:_description_example.case "TOZ_1991-03-20"@en ;
    cif-:_name.category_id "audit"@en ;
    cif-:_name.object_id "block_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_audit.creation_date a owl:Class ;
    :prefLabel "_audit.creation_date"@en ;
    cif-:_alias.definition_id "_audit_creation_date"@en ;
    cif-:_definition.id "_audit.creation_date"@en ;
    cif-:_definition.update "2019-03-26"@en ;
    cif-:_description.text """
    The timestamp of the data revision."""@en ;
    cif-:_description_example.case "['1991-03-20', '2019-03-26T10:33:06Z', '2019-03-26T18:33:06.42-08:00']"@en ;
    cif-:_name.category_id "audit"@en ;
    cif-:_name.object_id "creation_date"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "DateTime"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT,
        cif-:DateTime,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_audit.creation_method a owl:Class ;
    :prefLabel "_audit.creation_method"@en ;
    cif-:_alias.definition_id "_audit_creation_method"@en ;
    cif-:_definition.id "_audit.creation_method"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    A description of how the revision was applied to the data."""@en ;
    cif-:_description_example.case "spawned by the program QBEE"@en ;
    cif-:_name.category_id "audit"@en ;
    cif-:_name.object_id "creation_method"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit.schema a owl:Class ;
    :prefLabel "_audit.schema"@en ;
    cif-:_definition.id "_audit.schema"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    This data item identifies the type of information contained in the
    data block. Software written for one schema will not, in general,
    correctly interpret datafiles written against a different schema.

    Specifically, each value of _audit.schema corresponds to a list
    of categories that were (potentially implicitly) restricted to a
    single packet in the default Base schema, but which can contain
    multiple packets in the specified schema.  All categories
    containing child keys of the listed categories may also contain
    multiple packets and do not need to be listed.

    The category list for each schema may instead be determined from
    examination of the dictionaries that this data block conforms to
    (see _audit_conform.dict_name)."""@en ;
    cif-:_enumeration.default "Base"@en ;
    cif-:_enumeration_set.detail "['\\n         Original Core CIF schema.', '\\n         space_group category is looped.', '\\n         Entry category is defined and looped: information from multiple data\\n         blocks in one block.', '\\n         Examine dictionaries listed using data items from the AUDIT_CONFORM\\n         category.', '\\n         Locally modified dictionaries. These datafiles should not be\\n         distributed.']"@en ;
    cif-:_enumeration_set.state "['Base', 'Space group tables', 'Entry', 'Custom', 'Local']"@en ;
    cif-:_name.category_id "audit"@en ;
    cif-:_name.object_id "schema"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :AUDIT,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_audit.update_record a owl:Class ;
    :prefLabel "_audit.update_record"@en ;
    cif-:_alias.definition_id "_audit_update_record"@en ;
    cif-:_definition.id "_audit.update_record"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    A description of the revision applied to the data."""@en ;
    cif-:_description_example.case "Updated by coeditor"@en ;
    cif-:_name.category_id "audit"@en ;
    cif-:_name.object_id "update_record"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_author.address a owl:Class ;
    :prefLabel "_audit_author.address"@en ;
    cif-:_alias.definition_id "_audit_author_address"@en ;
    cif-:_definition.id "_audit_author.address"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    The address of an author of this data block. If there are
    multiple authors, _audit_author.address is looped with
    _audit_author.name."""@en ;
    cif-:_description_example.case """
    Department
    Institute
    Street
    City and postcode
    COUNTRY"""@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "address"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_author.email a owl:Class ;
    :prefLabel "_audit_author.email"@en ;
    cif-:_definition.id "_audit_author.email"@en ;
    cif-:_definition.update "2023-06-02"@en ;
    cif-:_description.text """
    The electronic mail address of an author of the data block, in a form
    recognizable to international networks. The format of e-mail addresses is
    given in Section 3.4, Address Specification, of Internet Message Format,
    RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001."""@en ;
    cif-:_description_example.case "['name@host.domain.country', 'bm@iucr.org']"@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "email"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_author.fax a owl:Class ;
    :prefLabel "_audit_author.fax"@en ;
    cif-:_definition.id "_audit_author.fax"@en ;
    cif-:_definition.update "2023-06-02"@en ;
    cif-:_description.text """
    Facsimile telephone number of an author of the data block.
    The recommended style is the international dialing prefix, followed
    by the area code in parentheses, followed by the local number with
    no spaces. The earlier convention of including the international
    dialing prefix in parentheses is no longer recommended."""@en ;
    cif-:_description_example.case "['12(34)9477334', '12()349477334']"@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "fax"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_author.id a owl:Class ;
    :prefLabel "_audit_author.id"@en ;
    cif-:_definition.id "_audit_author.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Arbitrary identifier for this author."""@en ;
    cif-:_method.expression """
    _enumeration.default = Unique_id(audit_author.id)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Key,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_audit_author.id_ORCID a owl:Class ;
    :prefLabel "_audit_author.id_ORCID"@en ;
    cif-:_definition.id "_audit_author.id_ORCID"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Identifier in the ORCID Registry of a publication
    author. ORCID is an open, non-profit, community-driven
    service to provide a registry of unique researcher
    identifiers (https://orcid.org/)."""@en ;
    cif-:_description_example.case "0000-0003-0391-0002"@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "id_ORCID"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_audit_author.name a owl:Class ;
    :prefLabel "_audit_author.name"@en ;
    cif-:_alias.definition_id "_audit_author_name"@en ;
    cif-:_definition.id "_audit_author.name"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    The name of an author of this data block. If there are multiple
    authors, _audit_author.name is looped with _audit_author.address.
    The family name(s), followed by a comma and including any
    dynastic components, precedes the first name(s) or initial(s).
    For authors with only one name, provide the full name without
    abbreviation."""@en ;
    cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A.', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']"@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_author.phone a owl:Class ;
    :prefLabel "_audit_author.phone"@en ;
    cif-:_definition.id "_audit_author.phone"@en ;
    cif-:_definition.update "2023-06-02"@en ;
    cif-:_description.text """
    Telephone number of an author of the data block.
    The recommended style is the international dialing prefix,
    followed by the area code in parentheses, followed by the
    local number and any extension number prefixed by 'x', with
    no spaces. The earlier convention of including the international
    dialing prefix in parentheses is no longer recommended."""@en ;
    cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ;
    cif-:_name.category_id "audit_author"@en ;
    cif-:_name.object_id "phone"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_author_role.id a owl:Class ;
    :prefLabel "_audit_author_role.id"@en ;
    cif-:_definition.id "_audit_author_role.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Unique identifier for the author for whom a role is identified.
    This may be repeated where an author took on multiple roles.
    The identifier for the author is drawn from the list of authors
    given in the AUDIT_AUTHOR category."""@en ;
    cif-:_name.category_id "audit_author_role"@en ;
    cif-:_name.linked_item_id "_audit_author.id"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR_ROLE,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_audit_author_role.role a owl:Class ;
    :prefLabel "_audit_author_role.role"@en ;
    cif-:_definition.id "_audit_author_role.role"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The role taken by the author identified by _audit_author_role.id,
    drawn from a predefined list. Additional details can be provided
    in _audit_author_role.special_details"""@en ;
    cif-:_enumeration_set.detail "['\\n         Conceived and/or designed the experiment.', '\\n         Synthesized the samples.', '\\n         Prepared the samples for measurement, e.g. crystallized or\\n         recrystallized the sample.', '\\n         Performed non-crystallographic measurements on the samples.', '\\n         Collected and/or reduced diffraction data.', '\\n         Obtained fitted parameters, such as a structural model, from the data.', '\\n         Developed bespoke software for specialised data processing and/or\\n         analysis.', '\\n         Prepared the final CIF file.', '\\n         None of the listed roles. See _audit_author_role.special_details.']"@en ;
    cif-:_enumeration_set.state "['design', 'synthesis', 'preparation', 'characterisation', 'measurement', 'analysis', 'software', 'submission', 'other']"@en ;
    cif-:_name.category_id "audit_author_role"@en ;
    cif-:_name.object_id "role"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR_ROLE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_audit_author_role.special_details a owl:Class ;
    :prefLabel "_audit_author_role.special_details"@en ;
    cif-:_definition.id "_audit_author_role.special_details"@en ;
    cif-:_definition.update "2020-09-17"@en ;
    cif-:_description.text """
    Description of the contribution of the author identified by
    _audit_author_role.id."""@en ;
    cif-:_name.category_id "audit_author_role"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :AUDIT_AUTHOR_ROLE,
        cif-:Assigned,
        cif-:Describe,
        cif-:Single,
        cif-:Text .

:_audit_conform.dict_location a owl:Class ;
    :prefLabel "_audit_conform.dict_location"@en ;
    cif-:_alias.definition_id "_audit_conform_dict_location"@en ;
    cif-:_definition.id "_audit_conform.dict_location"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    File name or uniform resource locator (URL) where the
    conformant data dictionary resides."""@en ;
    cif-:_name.category_id "audit_conform"@en ;
    cif-:_name.object_id "dict_location"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONFORM,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_conform.dict_name a owl:Class ;
    :prefLabel "_audit_conform.dict_name"@en ;
    cif-:_alias.definition_id "_audit_conform_dict_name"@en ;
    cif-:_definition.id "_audit_conform.dict_name"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Name identifying highest-level data dictionary defining
    data names used in this file."""@en ;
    cif-:_name.category_id "audit_conform"@en ;
    cif-:_name.object_id "dict_name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONFORM,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_conform.dict_version a owl:Class ;
    :prefLabel "_audit_conform.dict_version"@en ;
    cif-:_alias.definition_id "_audit_conform_dict_version"@en ;
    cif-:_definition.id "_audit_conform.dict_version"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Code for the version of data dictionary defining data names
    used in this file."""@en ;
    cif-:_name.category_id "audit_conform"@en ;
    cif-:_name.object_id "dict_version"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONFORM,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_audit_contact_author.address a owl:Class ;
    :prefLabel "_audit_contact_author.address"@en ;
    cif-:_alias.definition_id "_audit_contact_author_address"@en ;
    cif-:_definition.id "_audit_contact_author.address"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    The mailing address of the author of the data block to whom
    correspondence should be addressed."""@en ;
    cif-:_description_example.case """
    Department
    Institute
    Street
    City and postcode
    COUNTRY"""@en ;
    cif-:_name.category_id "audit_contact_author"@en ;
    cif-:_name.object_id "address"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONTACT_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_contact_author.email a owl:Class ;
    :prefLabel "_audit_contact_author.email"@en ;
    cif-:_alias.definition_id "_audit_contact_author_email"@en ;
    cif-:_definition.id "_audit_contact_author.email"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The electronic mail address of the author of the data block
    to whom correspondence should be addressed, in a form
    recognizable to international networks. The format of e-mail
    addresses is given in Section 3.4, Address Specification, of
    Internet Message Format, RFC 2822, P. Resnick (Editor),
    Network Standards Group, April 2001."""@en ;
    cif-:_description_example.case "['name@host.domain.country', 'bm@iucr.org']"@en ;
    cif-:_name.category_id "audit_contact_author"@en ;
    cif-:_name.object_id "email"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_contact_author.fax a owl:Class ;
    :prefLabel "_audit_contact_author.fax"@en ;
    cif-:_alias.definition_id "_audit_contact_author_fax"@en ;
    cif-:_definition.id "_audit_contact_author.fax"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Facsimile telephone number of the author submitting the manuscript
    and data block.
    The recommended style is the international dialing prefix, followed
    by the area code in parentheses, followed by the local number with
    no spaces. The earlier convention of including the international
    dialing prefix in parentheses is no longer recommended."""@en ;
    cif-:_description_example.case "['12(34)9477334', '12()349477334']"@en ;
    cif-:_name.category_id "audit_contact_author"@en ;
    cif-:_name.object_id "fax"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_contact_author.id a owl:Class ;
    :prefLabel "_audit_contact_author.id"@en ;
    cif-:_definition.id "_audit_contact_author.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Arbitrary identifier for this author."""@en ;
    cif-:_method.expression """
    with aca as audit_contact_author
    count = 0
    target = ''
    loop aa as audit_author {
        if (aca.name == aa.name) {
            count++
            target = aa.id
            }
        }
    if (count == 1) {
        _enumeration.default = target
        }
    else {
        _enumeration.default = missing
    }"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "audit_contact_author"@en ;
    cif-:_name.linked_item_id "_audit_author.id"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :AUDIT_CONTACT_AUTHOR,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_audit_contact_author.name a owl:Class ;
    :prefLabel "_audit_contact_author.name"@en ;
    cif-:_alias.definition_id "['_audit_contact_author_name', '_audit_contact_author']"@en ;
    cif-:_definition.id "_audit_contact_author.name"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    The name of the author of the data block to whom correspondence
    should be addressed. The family name(s), followed by a comma and
    including any dynastic components, precedes the first name(s) or
    initial(s). For authors with only one name, provide the full name
    without abbreviation."""@en ;
    cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Chandra']"@en ;
    cif-:_name.category_id "audit_contact_author"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONTACT_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_contact_author.phone a owl:Class ;
    :prefLabel "_audit_contact_author.phone"@en ;
    cif-:_alias.definition_id "_audit_contact_author_phone"@en ;
    cif-:_definition.id "_audit_contact_author.phone"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Telephone number of author submitting the manuscript and data block.
    The recommended style is the international dialing prefix,
    followed by the area code in parentheses, followed by the
    local number and any extension number prefixed by 'x', with
    no spaces. The earlier convention of including the international
    dialing prefix in parentheses is no longer recommended."""@en ;
    cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ;
    cif-:_name.category_id "audit_contact_author"@en ;
    cif-:_name.object_id "phone"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_link.block_code a owl:Class ;
    :prefLabel "_audit_link.block_code"@en ;
    cif-:_alias.definition_id "_audit_link_block_code"@en ;
    cif-:_definition.id "_audit_link.block_code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    The value of _audit.block_code associated with a data block
    in the current file related to the current data block. The
    special value '.' may be used to refer to the current data
    block for completeness."""@en ;
    cif-:_name.category_id "audit_link"@en ;
    cif-:_name.object_id "block_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_LINK,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_audit_link.block_description a owl:Class ;
    :prefLabel "_audit_link.block_description"@en ;
    cif-:_alias.definition_id "_audit_link_block_description"@en ;
    cif-:_definition.id "_audit_link.block_description"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Description of the relationship of the referenced data block
    to the current one."""@en ;
    cif-:_name.category_id "audit_link"@en ;
    cif-:_name.object_id "block_description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_LINK,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_support.award_number a owl:Class ;
    :prefLabel "_audit_support.award_number"@en ;
    cif-:_definition.id "_audit_support.award_number"@en ;
    cif-:_definition.update "2020-08-23"@en ;
    cif-:_description.text """
    The award number associated with this source of support."""@en ;
    cif-:_description_example.case "FA9550-14-1-0409"@en ;
    cif-:_name.category_id "audit_support"@en ;
    cif-:_name.object_id "award_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_SUPPORT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_support.award_recipient a owl:Class ;
    :prefLabel "_audit_support.award_recipient"@en ;
    cif-:_definition.id "_audit_support.award_recipient"@en ;
    cif-:_definition.update "2020-08-23"@en ;
    cif-:_description.text """
    The recipient of the support. May be an
    individual or institution."""@en ;
    cif-:_description_example.case "Cardiff University"@en ;
    cif-:_name.category_id "audit_support"@en ;
    cif-:_name.object_id "award_recipient"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_SUPPORT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_support.award_type a owl:Class ;
    :prefLabel "_audit_support.award_type"@en ;
    cif-:_definition.id "_audit_support.award_type"@en ;
    cif-:_definition.update "2020-08-23"@en ;
    cif-:_description.text """
    Type or kind of award."""@en ;
    cif-:_enumeration_set.detail "['\\n         Funds were drawn from an unobligated, discretionary source under the\\n         control of one of the participants in the research program. This\\n         includes prize money and personal funds.', '\\n         Funds were provided by an organization or person outside the research\\n         program for the specific purpose of supporting the research, as\\n         directed by the primary investigator', '\\n         Funds were provided as part of a contractual agreement not covered by\\n         other award types.', '\\n         Funds were provided specifically to support a student in conducting\\n         research, whether directly or indirectly. This category includes\\n         scholarships and bursaries where the student is expected to engage in\\n         research.', '\\n         Other type of support, including financial support not explicitly\\n         directed towards research. This category includes scholarships and\\n         bursaries for students that cover living expenses while pursuing\\n         higher education with no requirement to conduct research.']"@en ;
    cif-:_enumeration_set.state "['gift', 'grant', 'contract', 'studentship', 'other']"@en ;
    cif-:_name.category_id "audit_support"@en ;
    cif-:_name.object_id "award_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_SUPPORT,
        cif-:Recorded,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_audit_support.funding_organization a owl:Class ;
    :prefLabel "_audit_support.funding_organization"@en ;
    cif-:_definition.id "_audit_support.funding_organization"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    The name of the organization providing funding support for
    the data collected and analysed in the data block. The
    recommended source for such names is the Open Funder Registry
    (https://gitlab.com/crossref/open_funder_registry)."""@en ;
    cif-:_description_example.case "National Center for Complementary and Alternative Medicine"@en ;
    cif-:_name.category_id "audit_support"@en ;
    cif-:_name.object_id "funding_organization"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_SUPPORT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_support.funding_organization_DOI a owl:Class ;
    :prefLabel "_audit_support.funding_organization_DOI"@en ;
    cif-:_definition.id "_audit_support.funding_organization_DOI"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The Digital Object Identifier (DOI) associated with the
    Organization providing funding support for
    the data collected and analysed in the data block. In
    accordance with CrossRef guidelines, the full URI of
    the resolved page describing the funding organization
    should be given (i.e. including the https://doi.org/
    component)."""@en ;
    cif-:_description_example.case "https://doi.org/10.13039/100000064"@en ;
    cif-:_name.category_id "audit_support"@en ;
    cif-:_name.object_id "funding_organization_DOI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :AUDIT_SUPPORT,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_audit_support.id a owl:Class ;
    :prefLabel "_audit_support.id"@en ;
    cif-:_definition.id "_audit_support.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An arbitrary unique identifier for each source of support for
    the data collected and analysed in the data block."""@en ;
    cif-:_name.category_id "audit_support"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :AUDIT_SUPPORT,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_cell.angle_alpha a owl:Class ;
    :prefLabel "_cell.angle_alpha"@en ;
    cif-:_alias.definition_id "_cell_angle_alpha"@en ;
    cif-:_definition.id "_cell.angle_alpha"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     The angle between the bounding cell axes."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "angle_alpha"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.angle_alpha_su a owl:Class ;
    :prefLabel "_cell.angle_alpha_su"@en ;
    cif-:_alias.definition_id "['_cell_angle_alpha_su', '_cell.angle_alpha_esd']"@en ;
    cif-:_definition.id "_cell.angle_alpha_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty of the angle between the bounding cell axes."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.angle_alpha"@en ;
    cif-:_name.object_id "angle_alpha_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.angle_beta a owl:Class ;
    :prefLabel "_cell.angle_beta"@en ;
    cif-:_alias.definition_id "_cell_angle_beta"@en ;
    cif-:_definition.id "_cell.angle_beta"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     The angle between the bounding cell axes."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "angle_beta"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.angle_beta_su a owl:Class ;
    :prefLabel "_cell.angle_beta_su"@en ;
    cif-:_alias.definition_id "['_cell_angle.beta_su', '_cell_angle_beta_su', '_cell.angle_beta_esd']"@en ;
    cif-:_definition.id "_cell.angle_beta_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty of the angle between the bounding cell axes."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.angle_beta"@en ;
    cif-:_name.object_id "angle_beta_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.angle_gamma a owl:Class ;
    :prefLabel "_cell.angle_gamma"@en ;
    cif-:_alias.definition_id "_cell_angle_gamma"@en ;
    cif-:_definition.id "_cell.angle_gamma"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     The angle between the bounding cell axes."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "angle_gamma"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.angle_gamma_su a owl:Class ;
    :prefLabel "_cell.angle_gamma_su"@en ;
    cif-:_alias.definition_id "['_cell_angle.gamma_su', '_cell_angle_gamma_su', '_cell.angle_gamma_esd']"@en ;
    cif-:_definition.id "_cell.angle_gamma_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty of the angle between the bounding cell axes."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.angle_gamma"@en ;
    cif-:_name.object_id "angle_gamma_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.atomic_mass a owl:Class ;
    :prefLabel "_cell.atomic_mass"@en ;
    cif-:_definition.id "_cell.atomic_mass"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Atomic mass of the contents of the unit cell. This calculated
    from the atom sites present in the ATOM_TYPE list, rather than
    the ATOM_SITE lists of atoms in the refined model."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    mass = 0.

    Loop t as atom_type  {

                   mass += t.number_in_cell * t.atomic_mass
    }
      _cell.atomic_mass = mass"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "atomic_mass"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "dalton"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_cell.convert_Uij_to_betaij a owl:Class ;
    :prefLabel "_cell.convert_Uij_to_betaij"@en ;
    cif-:_definition.id "_cell.convert_Uij_to_betaij"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    The reciprocal space matrix for converting the U(ij) matrix of
    atomic displacement parameters to a dimensionless beta(IJ) matrix.
    The ADP factor in a structure factor expression:

    t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* )
    t = exp - 0.25  ( B11 h h a* a* + ...... 2 B23 k l b* c* )
      = exp -       ( β11 h h + ............ 2 β23 k l )

    The conversion of the U or B matrices to the β matrix

        β =   C U C   =    C B C /8π^2^

    where C is conversion matrix defined here."""@en ;
    cif-:_method.expression """
    With c  as  cell

    _cell.convert_Uij_to_betaij =                              1.4142 * Pi *
    Matrix([[ c.reciprocal_length_a, 0, 0 ],
                [ 0, c.reciprocal_length_b, 0 ],
                    [ 0, 0, c.reciprocal_length_c ]])"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "convert_Uij_to_betaij"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.convert_Uij_to_betaij_su a owl:Class ;
    :prefLabel "_cell.convert_Uij_to_betaij_su"@en ;
    cif-:_definition.id "_cell.convert_Uij_to_betaij_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.convert_Uij_to_betaij."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.convert_Uij_to_betaij"@en ;
    cif-:_name.object_id "convert_Uij_to_betaij_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.convert_Uiso_to_Uij a owl:Class ;
    :prefLabel "_cell.convert_Uiso_to_Uij"@en ;
    cif-:_definition.id "_cell.convert_Uiso_to_Uij"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The reciprocal space matrix for converting the isotropic Uiso
    atomic displacement parameter to the anisotropic matrix Uij.

                     | 1        cos(γ*)  cos(β*) |
    U[i,j]  = Uiso * | cos(γ*)  1        cos(α*) |
                     | cos(β*)  cos(α*)  1       |"""@en ;
    cif-:_method.expression """
    With c  as  cell

    _cell.convert_Uiso_to_Uij =                           [[ 1.,
    Cosd(c.reciprocal_angle_gamma), Cosd(c.reciprocal_angle_beta)  ],
                 [ Cosd(c.reciprocal_angle_gamma), 1.,
    Cosd(c.reciprocal_angle_alpha) ],                        [
    Cosd(c.reciprocal_angle_beta), Cosd(c.reciprocal_angle_alpha), 1.  ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "convert_Uiso_to_Uij"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.convert_Uiso_to_Uij_su a owl:Class ;
    :prefLabel "_cell.convert_Uiso_to_Uij_su"@en ;
    cif-:_definition.id "_cell.convert_Uiso_to_Uij_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.convert_Uiso_to_Uij."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.convert_Uiso_to_Uij"@en ;
    cif-:_name.object_id "convert_Uiso_to_Uij_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.diffrn_id a owl:Class ;
    :prefLabel "_cell.diffrn_id"@en ;
    cif-:_definition.id "_cell.diffrn_id"@en ;
    cif-:_definition.update "2023-02-01"@en ;
    cif-:_description.text """
    A pointer to the diffraction conditions to which this cell has been applied,
    for example, to locate and extract diffraction peaks. These will normally be
    the same conditions as those under which the cell was measured, but some
    legacy data sets may have used a cell measured under differing conditions,
    in which case those conditions should be indicated using the
    _cell_measurement.condition_id data item."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_diffrn.id"@en ;
    cif-:_name.object_id "diffrn_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :CELL,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_cell.formula_units_Z a owl:Class ;
    :prefLabel "_cell.formula_units_Z"@en ;
    cif-:_alias.definition_id "_cell_formula_units_Z"@en ;
    cif-:_definition.id "_cell.formula_units_Z"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The number of the formula units in the unit cell as specified
    by _chemical_formula.structural, _chemical_formula.moiety or
    _chemical_formula.sum."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "formula_units_Z"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_cell.length_a a owl:Class ;
    :prefLabel "_cell.length_a"@en ;
    cif-:_alias.definition_id "_cell_length_a"@en ;
    cif-:_definition.id "_cell.length_a"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     The length of each cell axis."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "length_a"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.length_a_su a owl:Class ;
    :prefLabel "_cell.length_a_su"@en ;
    cif-:_alias.definition_id "['_cell_length_a_su', '_cell.length_a_esd']"@en ;
    cif-:_definition.id "_cell.length_a_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty of the length of each cell axis."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.length_a"@en ;
    cif-:_name.object_id "length_a_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.length_b a owl:Class ;
    :prefLabel "_cell.length_b"@en ;
    cif-:_alias.definition_id "_cell_length_b"@en ;
    cif-:_definition.id "_cell.length_b"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     The length of each cell axis."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "length_b"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.length_b_su a owl:Class ;
    :prefLabel "_cell.length_b_su"@en ;
    cif-:_alias.definition_id "['_cell_length_b_su', '_cell.length_b_esd']"@en ;
    cif-:_definition.id "_cell.length_b_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty of the length of each cell axis."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.length_b"@en ;
    cif-:_name.object_id "length_b_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.length_c a owl:Class ;
    :prefLabel "_cell.length_c"@en ;
    cif-:_alias.definition_id "_cell_length_c"@en ;
    cif-:_definition.id "_cell.length_c"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     The length of each cell axis."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "length_c"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.length_c_su a owl:Class ;
    :prefLabel "_cell.length_c_su"@en ;
    cif-:_alias.definition_id "['_cell_length_c_su', '_cell.length_c_esd']"@en ;
    cif-:_definition.id "_cell.length_c_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
     Standard uncertainty of the length of each cell axis."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.length_c"@en ;
    cif-:_name.object_id "length_c_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.metric_tensor a owl:Class ;
    :prefLabel "_cell.metric_tensor"@en ;
    cif-:_definition.id "_cell.metric_tensor"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The direct space (covariant) metric tensor used to transform
    vectors and coordinates from real (direct) to reciprocal space."""@en ;
    cif-:_method.expression """
    with c  as  cell

          _cell.metric_tensor = [[ c.vector_a*c.vector_a,
    c.vector_a*c.vector_b, c.vector_a*c.vector_c ],
     [ c.vector_b*c.vector_a, c.vector_b*c.vector_b, c.vector_b*c.vector_c ],
                               [ c.vector_c*c.vector_a, c.vector_c*c.vector_b,
    c.vector_c*c.vector_c ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "metric_tensor"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_cell.orthogonal_matrix a owl:Class ;
    :prefLabel "_cell.orthogonal_matrix"@en ;
    cif-:_definition.id "_cell.orthogonal_matrix"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Orthogonal matrix of the crystal unit cell. Definition uses
    Rollet's axial assignments with cell vectors a,b,c aligned
    with orthogonal axes X,Y,Z so that c||Z and b in plane YZ."""@en ;
    cif-:_method.expression """
     With c as cell
    _cell.orthogonal_matrix =   [
          [  c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma), 0,
                                 0 ],       [
    -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma),
    c.length_b*Sind(c.angle_alpha),   0 ],       [
    c.length_a*Cosd(c.angle_beta),
    c.length_b*Cosd(c.angle_alpha), c.length_c ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "orthogonal_matrix"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_cell.reciprocal_angle_alpha a owl:Class ;
    :prefLabel "_cell.reciprocal_angle_alpha"@en ;
    cif-:_alias.definition_id "_cell_reciprocal_angle_alpha"@en ;
    cif-:_definition.id "_cell.reciprocal_angle_alpha"@en ;
    cif-:_definition.update "2013-01-18"@en ;
    cif-:_description.text """
    Reciprocal of the angle between _cell.length_b and _cell.length_c.
    Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
         New York: John Wiley & Sons Inc."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_method.expression """
     With c as cell

    _cell.reciprocal_angle_alpha =
    Acosd((Cosd(c.angle_beta)*Cosd(c.angle_gamma)-Cosd(c.angle_alpha))/
    (Sind(c.angle_beta)*Sind(c.angle_gamma)))"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_angle_alpha"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.reciprocal_angle_alpha_su a owl:Class ;
    :prefLabel "_cell.reciprocal_angle_alpha_su"@en ;
    cif-:_alias.definition_id "['_cell_reciprocal_angle_alpha_su', '_cell.reciprocal_angle_alpha_esd']"@en ;
    cif-:_definition.id "_cell.reciprocal_angle_alpha_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the reciprocal of the angle
    between _cell.length_b and _cell.length_c."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_angle_alpha"@en ;
    cif-:_name.object_id "reciprocal_angle_alpha_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.reciprocal_angle_beta a owl:Class ;
    :prefLabel "_cell.reciprocal_angle_beta"@en ;
    cif-:_alias.definition_id "_cell_reciprocal_angle_beta"@en ;
    cif-:_definition.id "_cell.reciprocal_angle_beta"@en ;
    cif-:_definition.update "2013-01-18"@en ;
    cif-:_description.text """
    Reciprocal of the angle between _cell.length_a and _cell.length_c.
    Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
         New York: John Wiley & Sons Inc."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_method.expression """
     With c as cell

    _cell.reciprocal_angle_beta =
    Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_gamma)-Cosd(c.angle_beta))/
    (Sind(c.angle_alpha)*Sind(c.angle_gamma)))"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_angle_beta"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.reciprocal_angle_beta_su a owl:Class ;
    :prefLabel "_cell.reciprocal_angle_beta_su"@en ;
    cif-:_alias.definition_id "['_cell_reciprocal_angle_beta_su', '_cell.reciprocal_angle_beta_esd']"@en ;
    cif-:_definition.id "_cell.reciprocal_angle_beta_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the reciprocal of the angle
    between _cell.length_a and _cell.length_c."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_angle_beta"@en ;
    cif-:_name.object_id "reciprocal_angle_beta_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.reciprocal_angle_gamma a owl:Class ;
    :prefLabel "_cell.reciprocal_angle_gamma"@en ;
    cif-:_alias.definition_id "_cell_reciprocal_angle_gamma"@en ;
    cif-:_definition.id "_cell.reciprocal_angle_gamma"@en ;
    cif-:_definition.update "2016-09-09"@en ;
    cif-:_description.text """
    Reciprocal of the angle between _cell.length_a and _cell.length_b.
    Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
         New York: John Wiley & Sons Inc."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_method.expression """
     With c as cell

    _cell.reciprocal_angle_gamma =
    Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_beta)-Cosd(c.angle_gamma))/
    (Sind(c.angle_alpha)*Sind(c.angle_beta)))"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_angle_gamma"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.reciprocal_angle_gamma_su a owl:Class ;
    :prefLabel "_cell.reciprocal_angle_gamma_su"@en ;
    cif-:_alias.definition_id "['_cell_reciprocal_angle_gamma_su', '_cell.reciprocal_angle_gamma_esd']"@en ;
    cif-:_definition.id "_cell.reciprocal_angle_gamma_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of the reciprocal of the angle
    between _cell.length_a and _cell.length_b."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_angle_gamma"@en ;
    cif-:_name.object_id "reciprocal_angle_gamma_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.reciprocal_length_a a owl:Class ;
    :prefLabel "_cell.reciprocal_length_a"@en ;
    cif-:_alias.definition_id "_cell_reciprocal_length_a"@en ;
    cif-:_definition.id "_cell.reciprocal_length_a"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Reciprocal of the _cell.length_a."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    _cell.reciprocal_length_a = Norm ( _cell.reciprocal_vector_a )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_length_a"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.reciprocal_length_a_su a owl:Class ;
    :prefLabel "_cell.reciprocal_length_a_su"@en ;
    cif-:_alias.definition_id "['_cell_reciprocal_length_a_su', '_cell.reciprocal_length_a_esd']"@en ;
    cif-:_definition.id "_cell.reciprocal_length_a_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the reciprocal of the _cell.length_a."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_length_a"@en ;
    cif-:_name.object_id "reciprocal_length_a_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.reciprocal_length_b a owl:Class ;
    :prefLabel "_cell.reciprocal_length_b"@en ;
    cif-:_alias.definition_id "_cell_reciprocal_length_b"@en ;
    cif-:_definition.id "_cell.reciprocal_length_b"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Reciprocal of the _cell.length_b."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    _cell.reciprocal_length_b = Norm ( _cell.reciprocal_vector_b )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_length_b"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.reciprocal_length_b_su a owl:Class ;
    :prefLabel "_cell.reciprocal_length_b_su"@en ;
    cif-:_alias.definition_id "['_cell_reciprocal_length_b_su', '_cell.reciprocal_length_b_esd']"@en ;
    cif-:_definition.id "_cell.reciprocal_length_b_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the reciprocal of the _cell.length_b."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_length_b"@en ;
    cif-:_name.object_id "reciprocal_length_b_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.reciprocal_length_c a owl:Class ;
    :prefLabel "_cell.reciprocal_length_c"@en ;
    cif-:_alias.definition_id "_cell_reciprocal_length_c"@en ;
    cif-:_definition.id "_cell.reciprocal_length_c"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Reciprocal of the _cell.length_c."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    _cell.reciprocal_length_c = Norm ( _cell.reciprocal_vector_c )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_length_c"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.reciprocal_length_c_su a owl:Class ;
    :prefLabel "_cell.reciprocal_length_c_su"@en ;
    cif-:_alias.definition_id "['_cell_reciprocal_length_c_su', '_cell.reciprocal_length_c_esd']"@en ;
    cif-:_definition.id "_cell.reciprocal_length_c_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of the reciprocal of the _cell.length_c."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_length_c"@en ;
    cif-:_name.object_id "reciprocal_length_c_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell.reciprocal_metric_tensor a owl:Class ;
    :prefLabel "_cell.reciprocal_metric_tensor"@en ;
    cif-:_definition.id "_cell.reciprocal_metric_tensor"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The reciprocal (contravariant) metric tensor used to transform
    vectors and coordinates from reciprocal space to real (direct)
    space."""@en ;
    cif-:_method.expression """
     with c as cell
    _cell.reciprocal_metric_tensor = [
         [ c.reciprocal_vector_a*c.reciprocal_vector_a,
    c.reciprocal_vector_a*c.reciprocal_vector_b,
    c.reciprocal_vector_a*c.reciprocal_vector_c ],      [
    c.reciprocal_vector_b*c.reciprocal_vector_a,
    c.reciprocal_vector_b*c.reciprocal_vector_b,
    c.reciprocal_vector_b*c.reciprocal_vector_c ],      [
    c.reciprocal_vector_c*c.reciprocal_vector_a,
    c.reciprocal_vector_c*c.reciprocal_vector_b,
    c.reciprocal_vector_c*c.reciprocal_vector_c ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_metric_tensor"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstrom_squared"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.reciprocal_metric_tensor_su a owl:Class ;
    :prefLabel "_cell.reciprocal_metric_tensor_su"@en ;
    cif-:_definition.id "_cell.reciprocal_metric_tensor_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.reciprocal_metric_tensor."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_metric_tensor"@en ;
    cif-:_name.object_id "reciprocal_metric_tensor_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstrom_squared"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.reciprocal_orthogonal_matrix a owl:Class ;
    :prefLabel "_cell.reciprocal_orthogonal_matrix"@en ;
    cif-:_definition.id "_cell.reciprocal_orthogonal_matrix"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Orthogonal matrix of the reciprocal space. The matrix may be
    used to transform the non-orthogonal vector h = (h,k,l) into
    the orthogonal indices p = (p,q,r)

                    M h = p"""@en ;
    cif-:_method.expression """
    _cell.reciprocal_orthogonal_matrix  =  Inverse(

                           Transpose( _cell.orthogonal_matrix ))"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_orthogonal_matrix"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.reciprocal_orthogonal_matrix_su a owl:Class ;
    :prefLabel "_cell.reciprocal_orthogonal_matrix_su"@en ;
    cif-:_definition.id "_cell.reciprocal_orthogonal_matrix_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.reciprocal_orthogonal_matrix."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_orthogonal_matrix"@en ;
    cif-:_name.object_id "reciprocal_orthogonal_matrix_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.reciprocal_vector_a a owl:Class ;
    :prefLabel "_cell.reciprocal_vector_a"@en ;
    cif-:_definition.id "_cell.reciprocal_vector_a"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Reciprocal of the _cell.vector_a."""@en ;
    cif-:_method.expression """
     With c  as  cell

    _cell.reciprocal_vector_a = c.vector_b ^ c.vector_c / _cell.volume"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_vector_a"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.reciprocal_vector_a_su a owl:Class ;
    :prefLabel "_cell.reciprocal_vector_a_su"@en ;
    cif-:_definition.id "_cell.reciprocal_vector_a_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.reciprocal_vector_a."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_vector_a"@en ;
    cif-:_name.object_id "reciprocal_vector_a_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.reciprocal_vector_b a owl:Class ;
    :prefLabel "_cell.reciprocal_vector_b"@en ;
    cif-:_definition.id "_cell.reciprocal_vector_b"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Reciprocal of the _cell.vector_b."""@en ;
    cif-:_method.expression """
     With c  as  cell

    _cell.reciprocal_vector_b = c.vector_c ^ c.vector_a / _cell.volume"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_vector_b"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.reciprocal_vector_b_su a owl:Class ;
    :prefLabel "_cell.reciprocal_vector_b_su"@en ;
    cif-:_definition.id "_cell.reciprocal_vector_b_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.reciprocal_vector_b."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_vector_b"@en ;
    cif-:_name.object_id "reciprocal_vector_b_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.reciprocal_vector_c a owl:Class ;
    :prefLabel "_cell.reciprocal_vector_c"@en ;
    cif-:_definition.id "_cell.reciprocal_vector_c"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Reciprocal of the _cell.vector_c."""@en ;
    cif-:_method.expression """
     With c  as  cell

    _cell.reciprocal_vector_c = c.vector_a ^ c.vector_b / _cell.volume"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "reciprocal_vector_c"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.reciprocal_vector_c_su a owl:Class ;
    :prefLabel "_cell.reciprocal_vector_c_su"@en ;
    cif-:_definition.id "_cell.reciprocal_vector_c_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.reciprocal_vector_c."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.reciprocal_vector_c"@en ;
    cif-:_name.object_id "reciprocal_vector_c_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.special_details a owl:Class ;
    :prefLabel "_cell.special_details"@en ;
    cif-:_alias.definition_id "['_cell_special_details', '_cell.details']"@en ;
    cif-:_definition.id "_cell.special_details"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Description of special aspects of the cell choice, noting
    possible alternative settings."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CELL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_cell.vector_a a owl:Class ;
    :prefLabel "_cell.vector_a"@en ;
    cif-:_definition.id "_cell.vector_a"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The cell vector along the x axis."""@en ;
    cif-:_method.expression """
    _cell.vector_a = _cell.orthogonal_matrix * Matrix([1,0,0])"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "vector_a"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.vector_a_su a owl:Class ;
    :prefLabel "_cell.vector_a_su"@en ;
    cif-:_definition.id "_cell.vector_a_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.vector_a."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.vector_a"@en ;
    cif-:_name.object_id "vector_a_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.vector_b a owl:Class ;
    :prefLabel "_cell.vector_b"@en ;
    cif-:_definition.id "_cell.vector_b"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The cell vector along the y axis."""@en ;
    cif-:_method.expression """
    _cell.vector_b = _cell.orthogonal_matrix * Matrix([0,1,0])"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "vector_b"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.vector_b_su a owl:Class ;
    :prefLabel "_cell.vector_b_su"@en ;
    cif-:_definition.id "_cell.vector_b_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.vector_b."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.vector_b"@en ;
    cif-:_name.object_id "vector_b_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.vector_c a owl:Class ;
    :prefLabel "_cell.vector_c"@en ;
    cif-:_definition.id "_cell.vector_c"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    The cell vector along the z axis."""@en ;
    cif-:_method.expression """
    _cell.vector_c = _cell.orthogonal_matrix * Matrix([0,0,1])"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "vector_c"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_cell.vector_c_su a owl:Class ;
    :prefLabel "_cell.vector_c_su"@en ;
    cif-:_definition.id "_cell.vector_c_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell.vector_c."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.vector_c"@en ;
    cif-:_name.object_id "vector_c_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_cell.volume a owl:Class ;
    :prefLabel "_cell.volume"@en ;
    cif-:_alias.definition_id "_cell_volume"@en ;
    cif-:_definition.id "_cell.volume"@en ;
    cif-:_definition.update "2013-03-07"@en ;
    cif-:_description.text """
    Volume of the crystal unit cell."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    With c  as  cell

    _cell.volume =  c.vector_a * ( c.vector_b ^ c.vector_c )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.object_id "volume"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_cubed"@en ;
    rdfs:subClassOf :CELL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_cell.volume_su a owl:Class ;
    :prefLabel "_cell.volume_su"@en ;
    cif-:_alias.definition_id "['_cell_volume_su', '_cell.volume_esd']"@en ;
    cif-:_definition.id "_cell.volume_su"@en ;
    cif-:_definition.update "2014-06-08"@en ;
    cif-:_description.text """
    Standard uncertainty of the volume of the crystal unit cell."""@en ;
    cif-:_name.category_id "cell"@en ;
    cif-:_name.linked_item_id "_cell.volume"@en ;
    cif-:_name.object_id "volume_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_cubed"@en ;
    rdfs:subClassOf :CELL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell_measurement.condition_id a owl:Class ;
    :prefLabel "_cell_measurement.condition_id"@en ;
    cif-:_definition.id "_cell_measurement.condition_id"@en ;
    cif-:_definition.update "2023-02-01"@en ;
    cif-:_description.text """
    A pointer to the diffraction conditions used for cell measurement,
    where different to the diffraction conditions used for data
    collection."""@en ;
    cif-:_method.expression """
    _enumeration.default = _cell_measurement.diffrn_id"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.linked_item_id "_diffrn.id"@en ;
    cif-:_name.object_id "condition_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_cell_measurement.diffrn_id a owl:Class ;
    :prefLabel "_cell_measurement.diffrn_id"@en ;
    cif-:_definition.id "_cell_measurement.diffrn_id"@en ;
    cif-:_definition.update "2023-02-01"@en ;
    cif-:_description.text """
    A pointer to the diffraction experiment to which the measured cell
    has been applied."""@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.linked_item_id "_diffrn.id"@en ;
    cif-:_name.object_id "diffrn_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_cell_measurement.pressure a owl:Class ;
    :prefLabel "_cell_measurement.pressure"@en ;
    cif-:_alias.definition_id "_cell_measurement_pressure"@en ;
    cif-:_definition.id "_cell_measurement.pressure"@en ;
    cif-:_definition.update "2022-05-25"@en ;
    cif-:_definition_replaced.by "_diffrn.ambient_pressure"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    **DEPRECATED**

    The pressure at which the unit-cell parameters were measured
    (not the pressure used to synthesize the sample).
    Replaced by '_diffrn.ambient_pressure'"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "pressure"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kilopascals"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement.pressure_su a owl:Class ;
    :prefLabel "_cell_measurement.pressure_su"@en ;
    cif-:_alias.definition_id "['_cell_measurement_pressure_su', '_cell_measurement.pressure_esd']"@en ;
    cif-:_definition.id "_cell_measurement.pressure_su"@en ;
    cif-:_definition.update "2022-05-22"@en ;
    cif-:_definition_replaced.by "_diffrn.ambient_pressure_su"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    ** DEPRECATED **

    Standard uncertainty of the pressure at which
    the unit-cell parameters were measured."""@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.linked_item_id "_cell_measurement.pressure"@en ;
    cif-:_name.object_id "pressure_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kilopascals"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell_measurement.radiation a owl:Class ;
    :prefLabel "_cell_measurement.radiation"@en ;
    cif-:_alias.definition_id "_cell_measurement_radiation"@en ;
    cif-:_definition.id "_cell_measurement.radiation"@en ;
    cif-:_definition.update "2022-05-22"@en ;
    cif-:_definition_replaced.by "."@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    ** DEPRECATED **

    Description of the radiation used to measure the unit-cell data.
    Items from the DIFFRN_RADIATION category should be used instead
    of this item."""@en ;
    cif-:_description_example.case "['neutron', 'X-ray tube', 'synchrotron']"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "radiation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_cell_measurement.reflns_used a owl:Class ;
    :prefLabel "_cell_measurement.reflns_used"@en ;
    cif-:_alias.definition_id "_cell_measurement_reflns_used"@en ;
    cif-:_definition.id "_cell_measurement.reflns_used"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Total number of reflections used to determine the unit cell.
    The reflections may be specified as cell_measurement_refln items."""@en ;
    cif-:_enumeration.range "3:"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "reflns_used"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_cell_measurement.temperature a owl:Class ;
    :prefLabel "_cell_measurement.temperature"@en ;
    cif-:_alias.definition_id "['_cell_measurement_temperature', '_cell_measurement_temp', '_cell_measurement.temp']"@en ;
    cif-:_definition.id "_cell_measurement.temperature"@en ;
    cif-:_definition.update "2022-05-25"@en ;
    cif-:_definition_replaced.by "_diffrn.ambient_temperature"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    ** DEPRECATED **

    The temperature at which the unit-cell parameters were measured
    (not the temperature of synthesis).
    _diffrn.ambient_temperature should be used instead of this item."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "temperature"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement.temperature_su a owl:Class ;
    :prefLabel "_cell_measurement.temperature_su"@en ;
    cif-:_alias.definition_id "['_cell_measurement_temp_su', '_cell_measurement.temp_esd']"@en ;
    cif-:_definition.id "_cell_measurement.temperature_su"@en ;
    cif-:_definition.update "2022-05-22"@en ;
    cif-:_definition_replaced.by "_diffrn.ambient_temperature_su"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    ** DEPRECATED **

    Standard uncertainty of the temperature of at which
    the unit-cell parameters were measured."""@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.linked_item_id "_cell_measurement.temperature"@en ;
    cif-:_name.object_id "temperature_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_cell_measurement.theta_max a owl:Class ;
    :prefLabel "_cell_measurement.theta_max"@en ;
    cif-:_alias.definition_id "_cell_measurement_theta_max"@en ;
    cif-:_definition.id "_cell_measurement.theta_max"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Maximum θ scattering angle of reflections used to measure
    the crystal unit cell."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "theta_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement.theta_min a owl:Class ;
    :prefLabel "_cell_measurement.theta_min"@en ;
    cif-:_alias.definition_id "_cell_measurement_theta_min"@en ;
    cif-:_definition.id "_cell_measurement.theta_min"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Minimum θ scattering angle of reflections used to measure
    the crystal unit cell."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "theta_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement.wavelength a owl:Class ;
    :prefLabel "_cell_measurement.wavelength"@en ;
    cif-:_alias.definition_id "_cell_measurement_wavelength"@en ;
    cif-:_definition.id "_cell_measurement.wavelength"@en ;
    cif-:_definition.update "2022-05-25"@en ;
    cif-:_definition_replaced.by "_diffrn_radiation_wavelength.value"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    ** DEPRECATED **

    Wavelength of the radiation used to measure the unit cell.
    Items from the DIFFRN_RADIATION_WAVELENGTH category should
    be used instead of this item."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "cell_measurement"@en ;
    cif-:_name.object_id "wavelength"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_cell_measurement_refln.hkl a owl:Class ;
    :prefLabel "_cell_measurement_refln.hkl"@en ;
    cif-:_definition.id "_cell_measurement_refln.hkl"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Miller indices of a reflection used to measure the unit cell."""@en ;
    cif-:_method.expression """
    With c  as  cell_measurement_refln

    _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "cell_measurement_refln"@en ;
    cif-:_name.object_id "hkl"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT_REFLN,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_cell_measurement_refln.index_h a owl:Class ;
    :prefLabel "_cell_measurement_refln.index_h"@en ;
    cif-:_alias.definition_id "_cell_measurement_refln_index_h"@en ;
    cif-:_definition.id "_cell_measurement_refln.index_h"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "cell_measurement_refln"@en ;
    cif-:_name.object_id "index_h"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement_refln.index_k a owl:Class ;
    :prefLabel "_cell_measurement_refln.index_k"@en ;
    cif-:_alias.definition_id "_cell_measurement_refln_index_k"@en ;
    cif-:_definition.id "_cell_measurement_refln.index_k"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "cell_measurement_refln"@en ;
    cif-:_name.object_id "index_k"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement_refln.index_l a owl:Class ;
    :prefLabel "_cell_measurement_refln.index_l"@en ;
    cif-:_alias.definition_id "_cell_measurement_refln_index_l"@en ;
    cif-:_definition.id "_cell_measurement_refln.index_l"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "cell_measurement_refln"@en ;
    cif-:_name.object_id "index_l"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement_refln.theta a owl:Class ;
    :prefLabel "_cell_measurement_refln.theta"@en ;
    cif-:_alias.definition_id "_cell_measurement_refln_theta"@en ;
    cif-:_definition.id "_cell_measurement_refln.theta"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Theta angle of reflection used to measure the crystal unit cell."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "cell_measurement_refln"@en ;
    cif-:_name.object_id "theta"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_cell_measurement_refln.theta_su a owl:Class ;
    :prefLabel "_cell_measurement_refln.theta_su"@en ;
    cif-:_definition.id "_cell_measurement_refln.theta_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _cell_measurement_refln.theta."""@en ;
    cif-:_name.category_id "cell_measurement_refln"@en ;
    cif-:_name.linked_item_id "_cell_measurement_refln.theta"@en ;
    cif-:_name.object_id "theta_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_chemical.absolute_configuration a owl:Class ;
    :prefLabel "_chemical.absolute_configuration"@en ;
    cif-:_alias.definition_id "_chemical_absolute_configuration"@en ;
    cif-:_definition.id "_chemical.absolute_configuration"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Necessary conditions for this assignment are given by
         Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915.
                https://doi.org/10.1107/S0108767399004262
                https://www.iucr.org/paper?sh0129
         Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.
                https://doi.org/10.1107/S0021889800007184
                https://www.iucr.org/paper?ks0021"""@en ;
    cif-:_enumeration_set.detail "[\"\\n         'reference molecule' Absolute configuration established by the\\n         structure determination of a compound containing a chiral reference\\n         molecule of known absolute configuration.\", \"\\n         'anomalous dispersion' Absolute configuration established by a-d\\n         effects in diffraction measurements on the crystal.\", \"\\n         'rm + ad' Absolute configuration established by the structure\\n         determination of a compound containing a chiral reference molecule of\\n         known absolute configuration and confirmed by a-d effects in\\n         diffraction measurements on the crystal.\", \"\\n         'synthetic' Absolute configuration has not been established by\\n         anomalous-dispersion effects in diffraction measurements on the\\n         crystal. The enantiomer has been assigned by reference to an\\n         unchanging chiral centre in the synthetic procedure.\", \"\\n         'unknown' No firm chemical or a-d evidence for an assignment is\\n         available. An arbitrary choice of enantiomer has been made.\", '\\n         Inapplicable.']"@en ;
    cif-:_enumeration_set.state "['rm', 'ad', 'rmad', 'syn', 'unk', '.']"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "absolute_configuration"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_chemical.compound_source a owl:Class ;
    :prefLabel "_chemical.compound_source"@en ;
    cif-:_alias.definition_id "_chemical_compound_source"@en ;
    cif-:_definition.id "_chemical.compound_source"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Description of the source of the compound under study, or of the
    parent molecule if a simple derivative is studied. This includes
    the place of discovery for minerals or the actual source of a
    natural product."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "compound_source"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_chemical.enantioexcess_bulk a owl:Class ;
    :prefLabel "_chemical.enantioexcess_bulk"@en ;
    cif-:_alias.definition_id "_chemical_enantioexcess_bulk"@en ;
    cif-:_definition.id "_chemical.enantioexcess_bulk"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    The enantioexcess of the bulk material from which the crystals
    were grown. A value of 0.0 indicates the racemate. A value of
    1.0 indicates that the compound is enantiomerically pure.
    Enantioexcess is defined in the IUPAC Recommendations
    (Moss et al., 1996). The composition of the crystal
    and bulk must be the same.
    Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry.
         Pure Appl. Chem., 68, 2193-2222.
         https://doi.org/10.1351/pac199668122193
         https://iupac.qmul.ac.uk/stereo/"""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "enantioexcess_bulk"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.enantioexcess_bulk_su a owl:Class ;
    :prefLabel "_chemical.enantioexcess_bulk_su"@en ;
    cif-:_definition.id "_chemical.enantioexcess_bulk_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _chemical.enantioexcess_bulk."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.linked_item_id "_chemical.enantioexcess_bulk"@en ;
    cif-:_name.object_id "enantioexcess_bulk_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_chemical.enantioexcess_bulk_technique a owl:Class ;
    :prefLabel "_chemical.enantioexcess_bulk_technique"@en ;
    cif-:_alias.definition_id "_chemical_enantioexcess_bulk_technique"@en ;
    cif-:_definition.id "_chemical.enantioexcess_bulk_technique"@en ;
    cif-:_definition.update "2013-01-18"@en ;
    cif-:_description.text """
    Technique used to determine the enantioexcess of the bulk compound."""@en ;
    cif-:_enumeration_set.detail "['\\n         Enantioexcess determined by measurement of the specific rotation of\\n         the optical activity of the bulk compound in solution.', '\\n         Enantioexcess determined by measurement of the visible/near UV\\n         circular dichroism spectrum of the bulk compound in solution.', '\\n         Enantioexcess determined by enantioselective chromatography of the\\n         bulk compound in solution.', '\\n         Enantioexcess determined by a technique not in this list.']"@en ;
    cif-:_enumeration_set.state "['OA', 'CD', 'EC', 'other']"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "enantioexcess_bulk_technique"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_chemical.enantioexcess_crystal a owl:Class ;
    :prefLabel "_chemical.enantioexcess_crystal"@en ;
    cif-:_alias.definition_id "_chemical_enantioexcess_crystal"@en ;
    cif-:_definition.id "_chemical.enantioexcess_crystal"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    The enantioexcess of the crystal used for the diffraction
    study. A value of 0.0 indicates the racemate. A value of
    1.0 indicates that the crystal is enantiomerically pure.
    Enantioexcess is defined in the IUPAC Recommendations
    (Moss et al., 1996).
    Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry.
         Pure Appl. Chem., 68, 2193-2222.
         https://doi.org/10.1351/pac199668122193
         https://iupac.qmul.ac.uk/stereo/"""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "enantioexcess_crystal"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.enantioexcess_crystal_su a owl:Class ;
    :prefLabel "_chemical.enantioexcess_crystal_su"@en ;
    cif-:_definition.id "_chemical.enantioexcess_crystal_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _chemical.enantioexcess_crystal."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.linked_item_id "_chemical.enantioexcess_crystal"@en ;
    cif-:_name.object_id "enantioexcess_crystal_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_chemical.enantioexcess_crystal_technique a owl:Class ;
    :prefLabel "_chemical.enantioexcess_crystal_technique"@en ;
    cif-:_alias.definition_id "_chemical_enantioexcess_crystal_technique"@en ;
    cif-:_definition.id "_chemical.enantioexcess_crystal_technique"@en ;
    cif-:_definition.update "2013-01-18"@en ;
    cif-:_description.text """
    Technique used to determine the enantioexcess of the crystal."""@en ;
    cif-:_enumeration_set.detail "['\\n         Enantioexcess determined by measurement of the visible/near UV\\n         circular dichroism spectrum of the crystal taken into solution.', '\\n         Enantioexcess determined by enantioselective chromatography of the\\n         crystal taken into solution.', '\\n         Enantioexcess determined by a technique not in this list.']"@en ;
    cif-:_enumeration_set.state "['CD', 'EC', 'other']"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "enantioexcess_crystal_technique"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_chemical.identifier_InChI a owl:Class ;
    :prefLabel "_chemical.identifier_InChI"@en ;
    cif-:_alias.definition_id "_chemical_identifier_InChI"@en ;
    cif-:_definition.id "_chemical.identifier_InChI"@en ;
    cif-:_definition.update "2023-09-12"@en ;
    cif-:_description.text """
    The IUPAC International Chemical Identifier (InChI) is a
    textual identifier for chemical substances, designed to provide
    a standard and human-readable way to encode molecular information
    and to facilitate the search for such information in databases
    and on the web.
    Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14.
         https://doi.org/10.1515/ci.2006.28.6.12
         https://www.iupac.org/inchi/"""@en ;
    cif-:_description_example.case "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H"@en ;
    cif-:_description_example.detail "naphthalene"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "identifier_InChI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_chemical.identifier_InChI_key a owl:Class ;
    :prefLabel "_chemical.identifier_InChI_key"@en ;
    cif-:_alias.definition_id "_chemical_identifier_InChI_key"@en ;
    cif-:_definition.id "_chemical.identifier_InChI_key"@en ;
    cif-:_definition.update "2023-09-12"@en ;
    cif-:_description.text """
    The InChIKey is a compact hashed version of the full InChI
    (IUPAC International Chemical Identifier), designed to allow
    for easy web searches of chemical compounds. See
    https://www.iupac.org/inchi/"""@en ;
    cif-:_description_example.case "OROGSEYTTFOCAN-DNJOTXNNSA-N"@en ;
    cif-:_description_example.detail "codeine"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "identifier_InChI_key"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_chemical.identifier_InChI_version a owl:Class ;
    :prefLabel "_chemical.identifier_InChI_version"@en ;
    cif-:_alias.definition_id "_chemical_identifier_InChI_version"@en ;
    cif-:_definition.id "_chemical.identifier_InChI_version"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Version number of the InChI standard to which the associated
    chemical identifier string applies."""@en ;
    cif-:_description_example.case "1.03"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "identifier_InChI_version"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_chemical.melting_point a owl:Class ;
    :prefLabel "_chemical.melting_point"@en ;
    cif-:_alias.definition_id "_chemical_melting_point"@en ;
    cif-:_definition.id "_chemical.melting_point"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The temperature at which a crystalline solid changes to a liquid."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "melting_point"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.melting_point_gt a owl:Class ;
    :prefLabel "_chemical.melting_point_gt"@en ;
    cif-:_alias.definition_id "_chemical_melting_point_gt"@en ;
    cif-:_definition.id "_chemical.melting_point_gt"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    A temperature above which the melting point lies.
    _chemical.melting_point should be used in preference where possible."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "melting_point_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.melting_point_lt a owl:Class ;
    :prefLabel "_chemical.melting_point_lt"@en ;
    cif-:_alias.definition_id "_chemical_melting_point_lt"@en ;
    cif-:_definition.id "_chemical.melting_point_lt"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    A temperature below which the melting point lies.
    _chemical.melting_point should be used in preference where possible."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "melting_point_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.melting_point_su a owl:Class ;
    :prefLabel "_chemical.melting_point_su"@en ;
    cif-:_definition.id "_chemical.melting_point_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _chemical.melting_point."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.linked_item_id "_chemical.melting_point"@en ;
    cif-:_name.object_id "melting_point_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_chemical.name_common a owl:Class ;
    :prefLabel "_chemical.name_common"@en ;
    cif-:_alias.definition_id "_chemical_name_common"@en ;
    cif-:_definition.id "_chemical.name_common"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Trivial name by which the compound is commonly known."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "name_common"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical.name_mineral a owl:Class ;
    :prefLabel "_chemical.name_mineral"@en ;
    cif-:_alias.definition_id "_chemical_name_mineral"@en ;
    cif-:_definition.id "_chemical.name_mineral"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Mineral name accepted by the International Mineralogical Association.
    Use only for natural minerals."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "name_mineral"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical.name_structure_type a owl:Class ;
    :prefLabel "_chemical.name_structure_type"@en ;
    cif-:_alias.definition_id "_chemical_name_structure_type"@en ;
    cif-:_definition.id "_chemical.name_structure_type"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Commonly used structure-type name. Usually only applied to
    minerals or inorganic compounds."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "name_structure_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical.name_systematic a owl:Class ;
    :prefLabel "_chemical.name_systematic"@en ;
    cif-:_alias.definition_id "_chemical_name_systematic"@en ;
    cif-:_definition.id "_chemical.name_systematic"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    IUPAC or Chemical Abstracts full name of compound."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "name_systematic"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical.optical_rotation a owl:Class ;
    :prefLabel "_chemical.optical_rotation"@en ;
    cif-:_alias.definition_id "_chemical_optical_rotation"@en ;
    cif-:_definition.id "_chemical.optical_rotation"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The optical rotation in solution of the compound is
    specified in the following format:

       '[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'

    where: TEMP is the temperature of the measurement in degrees Celsius,
           WAVE is an indication of the wavelength of the light
                used for the measurement,
           CONC is the concentration of the solution given as the
                mass of the substance in g in 100 ml of solution,
           SORT is the signed value (preceded by a + or a - sign)
                of 100.α/(l.c), where α is the signed optical
                rotation in degrees measured in a cell of length l in
                dm and c is the value of CONC in g, and
           SOLV is the chemical formula of the solvent."""@en ;
    cif-:_description_example.case "[α]^25^~D~ = +108 (c = 3.42, CHCl~3~)"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "optical_rotation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_chemical.properties_biological a owl:Class ;
    :prefLabel "_chemical.properties_biological"@en ;
    cif-:_alias.definition_id "_chemical_properties_biological"@en ;
    cif-:_definition.id "_chemical.properties_biological"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    A description of the biological properties of the material."""@en ;
    cif-:_description_example.case "['\\n       diverse biological activities including use as a laxative\\n       and strong antibacterial activity against S. aureus and weak\\n       activity against cyclooxygenase-1 (COX-1)', '\\n       antibiotic activity against Bacillus subtilis (ATCC 6051) but no\\n       significant activity against Candida albicans (ATCC 14053),\\n       Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457)', '\\n       weakly potent lipoxygenase nonredox inhibitor', '\\n       no influenza A virus sialidase inhibitory & plaque reduction activities', '\\n       low toxicity against Drosophila melanogaster']"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "properties_biological"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_chemical.properties_physical a owl:Class ;
    :prefLabel "_chemical.properties_physical"@en ;
    cif-:_alias.definition_id "_chemical_properties_physical"@en ;
    cif-:_definition.id "_chemical.properties_physical"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    A description of the physical properties of the material."""@en ;
    cif-:_description_example.case "['air-sensitive', 'moisture-sensitive', 'hygroscopic', 'deliquescent', 'oxygen-sensitive', 'photo-sensitive', 'pyrophoric', 'semiconductor', 'ferromagnetic at low temperature', 'paramagnetic and thermochromic']"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "properties_physical"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_chemical.temperature_decomposition a owl:Class ;
    :prefLabel "_chemical.temperature_decomposition"@en ;
    cif-:_alias.definition_id "_chemical_temperature_decomposition"@en ;
    cif-:_definition.id "_chemical.temperature_decomposition"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The temperature at which a crystalline solid decomposes."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "temperature_decomposition"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.temperature_decomposition_gt a owl:Class ;
    :prefLabel "_chemical.temperature_decomposition_gt"@en ;
    cif-:_alias.definition_id "_chemical_temperature_decomposition_gt"@en ;
    cif-:_definition.id "_chemical.temperature_decomposition_gt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    The temperature above which a crystalline solid decomposes.
    _chemical.temperature_decomposition should be used in preference."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "temperature_decomposition_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.temperature_decomposition_lt a owl:Class ;
    :prefLabel "_chemical.temperature_decomposition_lt"@en ;
    cif-:_alias.definition_id "_chemical_temperature_decomposition_lt"@en ;
    cif-:_definition.id "_chemical.temperature_decomposition_lt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    The temperature below which a crystalline solid decomposes.
    _chemical.temperature_decomposition should be used in preference."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "temperature_decomposition_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.temperature_decomposition_su a owl:Class ;
    :prefLabel "_chemical.temperature_decomposition_su"@en ;
    cif-:_alias.definition_id "['_chemical_temperature_decomposition_su', '_chemical.temperature_decomposition_esd']"@en ;
    cif-:_definition.id "_chemical.temperature_decomposition_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the temperature at which
    a crystalline solid decomposes."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.linked_item_id "_chemical.temperature_decomposition"@en ;
    cif-:_name.object_id "temperature_decomposition_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_chemical.temperature_sublimation a owl:Class ;
    :prefLabel "_chemical.temperature_sublimation"@en ;
    cif-:_alias.definition_id "_chemical_temperature_sublimation"@en ;
    cif-:_definition.id "_chemical.temperature_sublimation"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The temperature at which a crystalline solid sublimates."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "temperature_sublimation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.temperature_sublimation_gt a owl:Class ;
    :prefLabel "_chemical.temperature_sublimation_gt"@en ;
    cif-:_alias.definition_id "_chemical_temperature_sublimation_gt"@en ;
    cif-:_definition.id "_chemical.temperature_sublimation_gt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    The temperature above which a crystalline solid sublimates.
    _chemical.temperature_sublimation should be used in preference."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "temperature_sublimation_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.temperature_sublimation_lt a owl:Class ;
    :prefLabel "_chemical.temperature_sublimation_lt"@en ;
    cif-:_alias.definition_id "_chemical_temperature_sublimation_lt"@en ;
    cif-:_definition.id "_chemical.temperature_sublimation_lt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    The temperature below which a crystalline solid sublimates.
    _chemical.temperature_sublimation should be used in preference."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.object_id "temperature_sublimation_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical.temperature_sublimation_su a owl:Class ;
    :prefLabel "_chemical.temperature_sublimation_su"@en ;
    cif-:_alias.definition_id "['_chemical_temperature_sublimation_su', '_chemical.temperature_sublimation_esd']"@en ;
    cif-:_definition.id "_chemical.temperature_sublimation_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the temperature at which
    a crystalline solid sublimates."""@en ;
    cif-:_name.category_id "chemical"@en ;
    cif-:_name.linked_item_id "_chemical.temperature_sublimation"@en ;
    cif-:_name.object_id "temperature_sublimation_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :CHEMICAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_chemical_conn_atom.NCA a owl:Class ;
    :prefLabel "_chemical_conn_atom.NCA"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_NCA"@en ;
    cif-:_definition.id "_chemical_conn_atom.NCA"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Total number of connected atoms excluding terminal hydrogen atoms."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.object_id "NCA"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_chemical_conn_atom.NH a owl:Class ;
    :prefLabel "_chemical_conn_atom.NH"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_NH"@en ;
    cif-:_definition.id "_chemical_conn_atom.NH"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Total number of hydrogen atoms attached to this atom,
    regardless of whether they are included in the refinement or
    the atom_site list. This number will be the same as
    _atom_site.attached_hydrogens only if none of the hydrogen
    atoms appear in the atom_site list."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.object_id "NH"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_chemical_conn_atom.charge a owl:Class ;
    :prefLabel "_chemical_conn_atom.charge"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_charge"@en ;
    cif-:_definition.id "_chemical_conn_atom.charge"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The net integer charge assigned to this atom. This is the
    formal charge assignment normally found in chemical diagrams."""@en ;
    cif-:_enumeration.range "-6:6"@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.object_id "charge"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_chemical_conn_atom.display_x a owl:Class ;
    :prefLabel "_chemical_conn_atom.display_x"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_display_x"@en ;
    cif-:_definition.id "_chemical_conn_atom.display_x"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Cartesian coordinate (x) of the atom site in a chemical diagram. The
    coordinate origin is at the lower left corner, the x axis is horizontal."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.object_id "display_x"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_chemical_conn_atom.display_y a owl:Class ;
    :prefLabel "_chemical_conn_atom.display_y"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_display_y"@en ;
    cif-:_definition.id "_chemical_conn_atom.display_y"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Cartesian coordinate (y) of the atom site in a chemical diagram. The
    coordinate origin is at the lower left corner, the y axis is vertical."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.object_id "display_y"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_chemical_conn_atom.number a owl:Class ;
    :prefLabel "_chemical_conn_atom.number"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_number"@en ;
    cif-:_definition.id "_chemical_conn_atom.number"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The chemical sequence number to be associated with this atom."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.object_id "number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_chemical_conn_atom.type_symbol a owl:Class ;
    :prefLabel "_chemical_conn_atom.type_symbol"@en ;
    cif-:_alias.definition_id "_chemical_conn_atom_type_symbol"@en ;
    cif-:_definition.id "_chemical_conn_atom.type_symbol"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    A code identifying the atom type."""@en ;
    cif-:_name.category_id "chemical_conn_atom"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "type_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_ATOM,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_chemical_conn_bond.atom_1 a owl:Class ;
    :prefLabel "_chemical_conn_bond.atom_1"@en ;
    cif-:_alias.definition_id "['_chemical_conn_bond_atom_1', '_chem_comp_bond.atom_id_1']"@en ;
    cif-:_definition.id "_chemical_conn_bond.atom_1"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Index id of first atom in a bond connecting two atom sites."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "chemical_conn_bond"@en ;
    cif-:_name.linked_item_id "_chemical_conn_atom.number"@en ;
    cif-:_name.object_id "atom_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_BOND,
        cif-:Integer,
        cif-:Link,
        cif-:Related,
        cif-:Single .

:_chemical_conn_bond.atom_2 a owl:Class ;
    :prefLabel "_chemical_conn_bond.atom_2"@en ;
    cif-:_alias.definition_id "['_chemical_conn_bond_atom_2', '_chem_comp_bond.atom_id_2']"@en ;
    cif-:_definition.id "_chemical_conn_bond.atom_2"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Index id of second atom in a bond connecting two atom sites."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "chemical_conn_bond"@en ;
    cif-:_name.linked_item_id "_chemical_conn_atom.number"@en ;
    cif-:_name.object_id "atom_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_BOND,
        cif-:Integer,
        cif-:Link,
        cif-:Related,
        cif-:Single .

:_chemical_conn_bond.distance a owl:Class ;
    :prefLabel "_chemical_conn_bond.distance"@en ;
    cif-:_alias.definition_id "_chem_comp_bond.value_dist"@en ;
    cif-:_definition.id "_chemical_conn_bond.distance"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    The value that should be taken as the target for the chemical
    bond associated with the specified atoms, expressed as a
    distance."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "chemical_conn_bond"@en ;
    cif-:_name.object_id "distance"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_BOND,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_chemical_conn_bond.id a owl:Class ;
    :prefLabel "_chemical_conn_bond.id"@en ;
    cif-:_definition.id "_chemical_conn_bond.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Unique identifier for the bond."""@en ;
    cif-:_name.category_id "chemical_conn_bond"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_BOND,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_chemical_conn_bond.type a owl:Class ;
    :prefLabel "_chemical_conn_bond.type"@en ;
    cif-:_alias.definition_id "['_chemical_conn_bond_type', '_chem_comp_bond.value_order']"@en ;
    cif-:_definition.id "_chemical_conn_bond.type"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Code for the chemical bond type."""@en ;
    cif-:_enumeration_set.detail "['Single bond.', 'Double bond.', 'Triple bond.', 'Quadruple bond.', 'Aromatic bond.', 'Polymeric bond.', 'Delocalized double bond.', 'Pi bond.']"@en ;
    cif-:_enumeration_set.state "['sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi']"@en ;
    cif-:_name.category_id "chemical_conn_bond"@en ;
    cif-:_name.object_id "type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL_CONN_BOND,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_chemical_formula.IUPAC a owl:Class ;
    :prefLabel "_chemical_formula.IUPAC"@en ;
    cif-:_alias.definition_id "_chemical_formula_IUPAC"@en ;
    cif-:_definition.id "_chemical_formula.IUPAC"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Formula expressed in conformance with IUPAC rules for inorganic
    and metal-organic compounds where these conflict with the rules
    for any other chemical_formula entries. Typically used for
    formatting a formula in accordance with journal rules. This
    should appear in the data block in addition to the most
    appropriate of the other chemical_formula data names.
    Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.
         Oxford: Blackwell Scientific Publications."""@en ;
    cif-:_description_example.case "[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "IUPAC"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical_formula.analytical a owl:Class ;
    :prefLabel "_chemical_formula.analytical"@en ;
    cif-:_alias.definition_id "_chemical_formula_analytical"@en ;
    cif-:_definition.id "_chemical_formula.analytical"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Formula determined by standard chemical analysis including trace
    elements. Parentheses are used only for standard uncertainties (su's)."""@en ;
    cif-:_description_example.case "Fe2.45(2)  Ni1.60(3)  S4"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "analytical"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical_formula.moiety a owl:Class ;
    :prefLabel "_chemical_formula.moiety"@en ;
    cif-:_alias.definition_id "_chemical_formula_moiety"@en ;
    cif-:_definition.id "_chemical_formula.moiety"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Formula with each discrete bonded residue or ion shown as a
    separate moiety. See above CHEMICAL_FORMULA for rules
    for writing chemical formulae. In addition to the general
    formulae requirements, the following rules apply:
       1. Moieties are separated by commas ','.
       2. The order of elements within a moiety follows general rule
          5 in CHEMICAL_FORMULA.
       3. Parentheses are not used within moieties but may surround
          a moiety. Parentheses may not be nested.
       4. Charges should be placed at the end of the moiety. The
          Singlege '+' or '-' may be preceded by a numerical multiplier
          and should be separated from the last (element symbol +
          count) by a space. Pre- or post-multipliers may be used for
          individual moieties."""@en ;
    cif-:_description_example.case "['C7 H4 Cl Hg N O3 S', 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-', 'C12 H16 N2 O6, 5(H2 O1)', '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)']"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "moiety"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical_formula.structural a owl:Class ;
    :prefLabel "_chemical_formula.structural"@en ;
    cif-:_alias.definition_id "_chemical_formula_structural"@en ;
    cif-:_definition.id "_chemical_formula.structural"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    This formula should correspond to the structure as reported, i.e.
    trace elements not included in atom type and atom site lists should
    not be included. See category description for the rules for writing
    chemical formulae for inorganics, organometallics, metal complexes
    etc., in which bonded groups are preserved as discrete entities
    within parentheses, with post-multipliers as required. The order of
    the elements should give as much information as possible about the
    chemical structure. Parentheses may be used and nested as required.
    This formula should correspond to the structure as actually reported,
    i.e. trace elements not included in atom-type and atom-site lists
    should not be included (see also _chemical_formula.analytical)."""@en ;
    cif-:_description_example.case "['(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2', 'Ca ((Cl O3)2 O)2 (H2 O)6']"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "structural"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical_formula.sum a owl:Class ;
    :prefLabel "_chemical_formula.sum"@en ;
    cif-:_alias.definition_id "_chemical_formula_sum"@en ;
    cif-:_definition.id "_chemical_formula.sum"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Chemical formulae in which all discrete bonded residues and ions are
    summed over the constituent elements, following the ordering given
    in rule 5 of the CATEGORY description. Parentheses normally not used."""@en ;
    cif-:_description_example.case "C18 H19 N7 O8 S"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "sum"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_chemical_formula.weight a owl:Class ;
    :prefLabel "_chemical_formula.weight"@en ;
    cif-:_alias.definition_id "_chemical_formula_weight"@en ;
    cif-:_definition.id "_chemical_formula.weight"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Mass corresponding to the formulae _chemical_formula.structural,
    *_IUPAC, *_moiety or *_sum and, together with the Z value and cell
    parameters yield the density given as _exptl_crystal.density_diffrn."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "weight"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "dalton"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_chemical_formula.weight_meas a owl:Class ;
    :prefLabel "_chemical_formula.weight_meas"@en ;
    cif-:_alias.definition_id "_chemical_formula_weight_meas"@en ;
    cif-:_definition.id "_chemical_formula.weight_meas"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Formula mass measured by a non-diffraction experiment."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.object_id "weight_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "dalton"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_chemical_formula.weight_meas_su a owl:Class ;
    :prefLabel "_chemical_formula.weight_meas_su"@en ;
    cif-:_definition.id "_chemical_formula.weight_meas_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _chemical_formula.weight_meas."""@en ;
    cif-:_name.category_id "chemical_formula"@en ;
    cif-:_name.linked_item_id "_chemical_formula.weight_meas"@en ;
    cif-:_name.object_id "weight_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "dalton"@en ;
    rdfs:subClassOf :CHEMICAL_FORMULA,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_citation.DOI a owl:Class ;
    :prefLabel "_citation.DOI"@en ;
    cif-:_alias.definition_id "_citation_DOI"@en ;
    cif-:_definition.id "_citation.DOI"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    The Digital Object Identifier (DOI) of the cited work.

    A DOI is a unique character string identifying any
    object of intellectual property. It provides a
    persistent identifier for an object on a digital network
    and permits the association of related current data in a
    structured extensible way. A DOI is an implementation
    of the Internet concepts of Uniform Resource Name and
    Universal Resource Locator managed according to the
    specifications of the International DOI Foundation
    (see https://www.doi.org/)."""@en ;
    cif-:_description_example.case "10.5517/CC6V9DQ"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "DOI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.URL a owl:Class ;
    :prefLabel "_citation.URL"@en ;
    cif-:_definition.id "_citation.URL"@en ;
    cif-:_definition.update "2023-01-26"@en ;
    cif-:_description.text """
    The Uniform Resource Locator (URL) of the cited work.

    The _citation.DOI data item should be used in preference to this item when
    possible."""@en ;
    cif-:_description_example.case "https://arxiv.org/abs/1203.5146v4"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "URL"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Uri"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Uri .

:_citation.abstract a owl:Class ;
    :prefLabel "_citation.abstract"@en ;
    cif-:_alias.definition_id "_citation_abstract"@en ;
    cif-:_definition.id "_citation.abstract"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Abstract for the citation. This is used most when the
    citation is extracted from a bibliographic database that
    contains full text or abstract information."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "abstract"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.abstract_id_CAS a owl:Class ;
    :prefLabel "_citation.abstract_id_CAS"@en ;
    cif-:_alias.definition_id "_citation_abstract_id_CAS"@en ;
    cif-:_definition.id "_citation.abstract_id_CAS"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Chemical Abstracts Service (CAS) abstract identifier."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "abstract_id_CAS"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.book_id_ISBN a owl:Class ;
    :prefLabel "_citation.book_id_ISBN"@en ;
    cif-:_alias.definition_id "_citation_book_id_ISBN"@en ;
    cif-:_definition.id "_citation.book_id_ISBN"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    International Standard Book Number (ISBN) for book chapter cited."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "book_id_ISBN"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_citation.book_publisher a owl:Class ;
    :prefLabel "_citation.book_publisher"@en ;
    cif-:_alias.definition_id "_citation_book_publisher"@en ;
    cif-:_definition.id "_citation.book_publisher"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Publisher of the citation; relevant for book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "book_publisher"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.book_publisher_city a owl:Class ;
    :prefLabel "_citation.book_publisher_city"@en ;
    cif-:_alias.definition_id "_citation_book_publisher_city"@en ;
    cif-:_definition.id "_citation.book_publisher_city"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Location of publisher of the citation; relevant for book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "book_publisher_city"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.book_title a owl:Class ;
    :prefLabel "_citation.book_title"@en ;
    cif-:_alias.definition_id "_citation_book_title"@en ;
    cif-:_definition.id "_citation.book_title"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Title of the book in which the citation appeared."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "book_title"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.coordinate_linkage a owl:Class ;
    :prefLabel "_citation.coordinate_linkage"@en ;
    cif-:_alias.definition_id "_citation_coordinate_linkage"@en ;
    cif-:_definition.id "_citation.coordinate_linkage"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Code specifies whether this citation is concerned with precisely
    the set of coordinates given in the data block. If, for instance,
    the publication described the same structure, but the coordinates
    had undergone further refinement prior to creation of the data
    block, the value of this data item would be 'no'."""@en ;
    cif-:_enumeration_set.detail "['Citation unrelated to current coordinates.', 'Abbreviation for \"no\".', 'Citation related to current coordinates.', 'Abbreviation for \"yes\".']"@en ;
    cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "coordinate_linkage"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_citation.country a owl:Class ;
    :prefLabel "_citation.country"@en ;
    cif-:_alias.definition_id "_citation_country"@en ;
    cif-:_definition.id "_citation.country"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Country of publication; for journal articles and book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "country"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.database_id_CSD a owl:Class ;
    :prefLabel "_citation.database_id_CSD"@en ;
    cif-:_alias.definition_id "_citation_database_id_CSD"@en ;
    cif-:_definition.id "_citation.database_id_CSD"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Identifier ('refcode') of the database record in the Cambridge
    Structural Database containing details of the cited structure."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "database_id_CSD"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_citation.database_id_Medline a owl:Class ;
    :prefLabel "_citation.database_id_Medline"@en ;
    cif-:_alias.definition_id "_citation_database_id_Medline"@en ;
    cif-:_definition.id "_citation.database_id_Medline"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    MEDLINE accession number categorizing a bibliographic entry."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "database_id_Medline"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_citation.id a owl:Class ;
    :prefLabel "_citation.id"@en ;
    cif-:_alias.definition_id "_citation_id"@en ;
    cif-:_definition.id "_citation.id"@en ;
    cif-:_definition.update "2023-04-04"@en ;
    cif-:_description.text """
    Unique identifier to the CITATION list. A value of 'primary'
    should be used to indicate the citation that the author(s)
    consider to be the most pertinent to the contents of the data
    block. Note that this item need not be a number; it can be
    any unique identifier."""@en ;
    cif-:_description_example.case "['primary', '1', '2', '3']"@en ;
    cif-:_method.expression """
    if (len(citation) == 1) {
        _enumeration.default = "primary"
    } else {
        _enumeration.default = missing
    }"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_citation.journal_abbrev a owl:Class ;
    :prefLabel "_citation.journal_abbrev"@en ;
    cif-:_alias.definition_id "_citation_journal_abbrev"@en ;
    cif-:_definition.id "_citation.journal_abbrev"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Abbreviated name of the journal cited as given in the Chemical
    Abstracts Service Source Index."""@en ;
    cif-:_description_example.case "J. Mol. Biol."@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_abbrev"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.journal_full a owl:Class ;
    :prefLabel "_citation.journal_full"@en ;
    cif-:_alias.definition_id "_citation_journal_full"@en ;
    cif-:_definition.id "_citation.journal_full"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Full name of the journal cited; relevant for journal articles."""@en ;
    cif-:_description_example.case "Journal of Molecular Biology"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.journal_id_ASTM a owl:Class ;
    :prefLabel "_citation.journal_id_ASTM"@en ;
    cif-:_alias.definition_id "_citation_journal_id_ASTM"@en ;
    cif-:_definition.id "_citation.journal_id_ASTM"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    American Society for the Testing of Materials (ASTM) code assigned
    to the journal cited (also referred to as the CODEN designator of
    the Chemical Abstracts Service); relevant for journal articles."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_id_ASTM"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_citation.journal_id_CSD a owl:Class ;
    :prefLabel "_citation.journal_id_CSD"@en ;
    cif-:_alias.definition_id "_citation_journal_id_CSD"@en ;
    cif-:_definition.id "_citation.journal_id_CSD"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The Cambridge Structural Database (CSD) code assigned to the
    journal cited; relevant for journal articles. This is also the
    system used at the Protein Data Bank (PDB)."""@en ;
    cif-:_description_example.case "0070"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_id_CSD"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_citation.journal_id_ISSN a owl:Class ;
    :prefLabel "_citation.journal_id_ISSN"@en ;
    cif-:_alias.definition_id "_citation_journal_id_ISSN"@en ;
    cif-:_definition.id "_citation.journal_id_ISSN"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The International Standard Serial Number (ISSN) code assigned to
    the journal cited. Relevant for journal articles."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_id_ISSN"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_citation.journal_issue a owl:Class ;
    :prefLabel "_citation.journal_issue"@en ;
    cif-:_alias.definition_id "_citation_journal_issue"@en ;
    cif-:_definition.id "_citation.journal_issue"@en ;
    cif-:_definition.update "2021-11-12"@en ;
    cif-:_description.text """
    Issue identifier of the journal cited; relevant for articles."""@en ;
    cif-:_description_example.case "['2', 'Special Issue']"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_issue"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.journal_volume a owl:Class ;
    :prefLabel "_citation.journal_volume"@en ;
    cif-:_alias.definition_id "_citation_journal_volume"@en ;
    cif-:_definition.id "_citation.journal_volume"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Volume number of the journal cited; relevant for articles."""@en ;
    cif-:_description_example.case "174"@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "journal_volume"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_citation.language a owl:Class ;
    :prefLabel "_citation.language"@en ;
    cif-:_alias.definition_id "_citation_language"@en ;
    cif-:_definition.id "_citation.language"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Language in which the citation appears."""@en ;
    cif-:_description_example.case "German"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "language"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.page_first a owl:Class ;
    :prefLabel "_citation.page_first"@en ;
    cif-:_alias.definition_id "_citation_page_first"@en ;
    cif-:_definition.id "_citation.page_first"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    First page of citation; relevant for articles and book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "page_first"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.page_last a owl:Class ;
    :prefLabel "_citation.page_last"@en ;
    cif-:_alias.definition_id "_citation_page_last"@en ;
    cif-:_definition.id "_citation.page_last"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Last page of citation; relevant for articles and book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "page_last"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.publisher a owl:Class ;
    :prefLabel "_citation.publisher"@en ;
    cif-:_alias.definition_id "_citation_publisher"@en ;
    cif-:_definition.id "_citation.publisher"@en ;
    cif-:_definition.update "2017-09-23"@en ;
    cif-:_description.text """
    The name of the publisher of the cited work. This should be used
    for citations of journal articles or datasets (in the latter case
    the publisher could be a curated database). For books or book chapters
    use _citation.book_publisher."""@en ;
    cif-:_description_example.case "Cambridge Crystallographic Data Centre"@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "publisher"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.special_details a owl:Class ;
    :prefLabel "_citation.special_details"@en ;
    cif-:_alias.definition_id "['_citation_special_details', '_citation.details']"@en ;
    cif-:_definition.id "_citation.special_details"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Special aspects of the relationship of the data block contents
    to the literature item cited."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.title a owl:Class ;
    :prefLabel "_citation.title"@en ;
    cif-:_alias.definition_id "_citation_title"@en ;
    cif-:_definition.id "_citation.title"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Title of citation; relevant for articles and book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "title"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation.year a owl:Class ;
    :prefLabel "_citation.year"@en ;
    cif-:_alias.definition_id "_citation_year"@en ;
    cif-:_definition.id "_citation.year"@en ;
    cif-:_definition.update "2021-11-14"@en ;
    cif-:_description.text """
    Year of citation; relevant for articles and book chapters."""@en ;
    cif-:_name.category_id "citation"@en ;
    cif-:_name.object_id "year"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CITATION,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_citation_author.citation_id a owl:Class ;
    :prefLabel "_citation_author.citation_id"@en ;
    cif-:_alias.definition_id "_citation_author_citation_id"@en ;
    cif-:_definition.id "_citation_author.citation_id"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifier in the CITATION data list. The value of must match
    an identifier specified in the CITATION list."""@en ;
    cif-:_name.category_id "citation_author"@en ;
    cif-:_name.linked_item_id "_citation.id"@en ;
    cif-:_name.object_id "citation_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :CITATION_AUTHOR,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_citation_author.name a owl:Class ;
    :prefLabel "_citation_author.name"@en ;
    cif-:_alias.definition_id "_citation_author_name"@en ;
    cif-:_definition.id "_citation_author.name"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    Name of citation author; relevant for articles and book chapters.
    The family name(s), followed by a comma and including any
    dynastic components, precedes the first name(s) or initial(s).
    For authors with only one name, provide the full name without
    abbreviation."""@en ;
    cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']"@en ;
    cif-:_name.category_id "citation_author"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation_author.ordinal a owl:Class ;
    :prefLabel "_citation_author.ordinal"@en ;
    cif-:_alias.definition_id "_citation_author_ordinal"@en ;
    cif-:_definition.id "_citation_author.ordinal"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Ordinal code specifies the order of the author's name in the list
    of authors of the citation."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "citation_author"@en ;
    cif-:_name.object_id "ordinal"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CITATION_AUTHOR,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_citation_editor.citation_id a owl:Class ;
    :prefLabel "_citation_editor.citation_id"@en ;
    cif-:_alias.definition_id "_citation_editor_citation_id"@en ;
    cif-:_definition.id "_citation_editor.citation_id"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifier in the CITATION list. The value must match an
    identifier specified by _citation.id in the CITATION list."""@en ;
    cif-:_name.category_id "citation_editor"@en ;
    cif-:_name.linked_item_id "_citation.id"@en ;
    cif-:_name.object_id "citation_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :CITATION_EDITOR,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_citation_editor.name a owl:Class ;
    :prefLabel "_citation_editor.name"@en ;
    cif-:_alias.definition_id "['_citation_editor', '_citation_editor_name']"@en ;
    cif-:_definition.id "_citation_editor.name"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Name of citation editor; relevant for book chapters.
    The family name(s), followed by a comma and including any
    dynastic components, precedes the first name(s) or initial(s)."""@en ;
    cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.']"@en ;
    cif-:_name.category_id "citation_editor"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :CITATION_EDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_citation_editor.ordinal a owl:Class ;
    :prefLabel "_citation_editor.ordinal"@en ;
    cif-:_alias.definition_id "_citation_editor_ordinal"@en ;
    cif-:_definition.id "_citation_editor.ordinal"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    This data item defines the order of the editor's name in the
    list of editors of a citation."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "citation_editor"@en ;
    cif-:_name.object_id "ordinal"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :CITATION_EDITOR,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_computing.cell_refinement a owl:Class ;
    :prefLabel "_computing.cell_refinement"@en ;
    cif-:_alias.definition_id "_computing_cell_refinement"@en ;
    cif-:_definition.id "_computing.cell_refinement"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Brief description of software used for cell refinement."""@en ;
    cif-:_description_example.case "CAD-4 (Enraf-Nonius, 1989)"@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "cell_refinement"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_computing.diffrn_collection a owl:Class ;
    :prefLabel "_computing.diffrn_collection"@en ;
    cif-:_alias.definition_id "['_computing_data_collection', '_computing.data_collection']"@en ;
    cif-:_definition.id "_computing.diffrn_collection"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Description of software used to measure diffraction data."""@en ;
    cif-:_description_example.case "CAD-4 (Enraf-Nonius, 1989)"@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "diffrn_collection"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_computing.diffrn_reduction a owl:Class ;
    :prefLabel "_computing.diffrn_reduction"@en ;
    cif-:_alias.definition_id "['_computing_data_reduction', '_computing.data_reduction']"@en ;
    cif-:_definition.id "_computing.diffrn_reduction"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Description of software used to convert diffraction data
    to measured structure factors."""@en ;
    cif-:_description_example.case "DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "diffrn_reduction"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_computing.molecular_graphics a owl:Class ;
    :prefLabel "_computing.molecular_graphics"@en ;
    cif-:_alias.definition_id "_computing_molecular_graphics"@en ;
    cif-:_definition.id "_computing.molecular_graphics"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Brief description of software used for molecular graphics."""@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "molecular_graphics"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_computing.publication_material a owl:Class ;
    :prefLabel "_computing.publication_material"@en ;
    cif-:_alias.definition_id "_computing_publication_material"@en ;
    cif-:_definition.id "_computing.publication_material"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Brief description of software used for publication material."""@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "publication_material"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_computing.structure_refinement a owl:Class ;
    :prefLabel "_computing.structure_refinement"@en ;
    cif-:_alias.definition_id "_computing_structure_refinement"@en ;
    cif-:_definition.id "_computing.structure_refinement"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Brief description of software used for structure refinement."""@en ;
    cif-:_description_example.case "SHELXL93 (Sheldrick, 1993)"@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "structure_refinement"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_computing.structure_solution a owl:Class ;
    :prefLabel "_computing.structure_solution"@en ;
    cif-:_alias.definition_id "_computing_structure_solution"@en ;
    cif-:_definition.id "_computing.structure_solution"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Brief description of software used for structure solution."""@en ;
    cif-:_description_example.case "SHELXS86 (Sheldrick, 1990)"@en ;
    cif-:_name.category_id "computing"@en ;
    cif-:_name.object_id "structure_solution"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :COMPUTING,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_database.CSD_history a owl:Class ;
    :prefLabel "_database.CSD_history"@en ;
    cif-:_alias.definition_id "_database_CSD_history"@en ;
    cif-:_definition.id "_database.CSD_history"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The history of changes made by the Cambridge Crystallographic Data
    Centre and incorporated into the Cambridge Structural Database (CSD)."""@en ;
    cif-:_name.category_id "database"@en ;
    cif-:_name.object_id "CSD_history"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_database.dataset_DOI a owl:Class ;
    :prefLabel "_database.dataset_DOI"@en ;
    cif-:_alias.definition_id "_database_dataset_DOI"@en ;
    cif-:_definition.id "_database.dataset_DOI"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    The digital object identifier (DOI) registered to identify
    a data set publication associated with the structure
    described in the current data block. This should be used
    for a dataset obtained from a curated database such as
    CSD or PDB.

    A DOI is a unique character string identifying any
    object of intellectual property. It provides a
    persistent identifier for an object on a digital network
    and permits the association of related current data in a
    structured extensible way. A DOI is an implementation
    of the Internet concepts of Uniform Resource Name and
    Universal Resource Locator managed according to the
    specifications of the International DOI Foundation
    (see https://www.doi.org/)."""@en ;
    cif-:_description_example.case "10.2210/pdb4hhb/pdb"@en ;
    cif-:_name.category_id "database"@en ;
    cif-:_name.object_id "dataset_DOI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_database.journal_ASTM a owl:Class ;
    :prefLabel "_database.journal_ASTM"@en ;
    cif-:_alias.definition_id "_database_journal_ASTM"@en ;
    cif-:_definition.id "_database.journal_ASTM"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    ASTM CODEN designator for a journal as given in the Chemical
    Source List maintained by the Chemical Abstracts Service."""@en ;
    cif-:_name.category_id "database"@en ;
    cif-:_name.object_id "journal_ASTM"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_database.journal_CSD a owl:Class ;
    :prefLabel "_database.journal_CSD"@en ;
    cif-:_alias.definition_id "_database_journal_CSD"@en ;
    cif-:_definition.id "_database.journal_CSD"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The journal code used in the Cambridge Structural Database."""@en ;
    cif-:_name.category_id "database"@en ;
    cif-:_name.object_id "journal_CSD"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_database_code.CAS a owl:Class ;
    :prefLabel "_database_code.CAS"@en ;
    cif-:_alias.definition_id "['_database_code_CAS', '_database.code_CAS']"@en ;
    cif-:_definition.id "_database_code.CAS"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Code assigned by the Chemical Abstracts Service."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "CAS"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.COD a owl:Class ;
    :prefLabel "_database_code.COD"@en ;
    cif-:_alias.definition_id "['_database_code_COD', '_database.code_COD']"@en ;
    cif-:_definition.id "_database_code.COD"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Code assigned by the Crystallography Open Database (COD)."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "COD"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.CSD a owl:Class ;
    :prefLabel "_database_code.CSD"@en ;
    cif-:_alias.definition_id "['_database_code_CSD', '_database.code_CSD']"@en ;
    cif-:_definition.id "_database_code.CSD"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Code assigned by the Cambridge Structural Database."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "CSD"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_database_code.ICSD a owl:Class ;
    :prefLabel "_database_code.ICSD"@en ;
    cif-:_alias.definition_id "['_database_code_ICSD', '_database.code_ICSD']"@en ;
    cif-:_definition.id "_database_code.ICSD"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Code assigned by the Inorganic Crystal Structure Database."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "ICSD"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.MDF a owl:Class ;
    :prefLabel "_database_code.MDF"@en ;
    cif-:_alias.definition_id "['_database_code_MDF', '_database.code_MDF']"@en ;
    cif-:_definition.id "_database_code.MDF"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Code assigned in the Metals Data File."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "MDF"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_database_code.NBS a owl:Class ;
    :prefLabel "_database_code.NBS"@en ;
    cif-:_alias.definition_id "['_database_code_NBS', '_database.code_NBS']"@en ;
    cif-:_definition.id "_database_code.NBS"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Code assigned by the NBS (NIST) Crystal Data Database."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "NBS"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.PDB a owl:Class ;
    :prefLabel "_database_code.PDB"@en ;
    cif-:_alias.definition_id "['_database_code_PDB', '_database.code_PDB']"@en ;
    cif-:_definition.id "_database_code.PDB"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Code assigned by the Protein Data Bank."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "PDB"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_database_code.PDF a owl:Class ;
    :prefLabel "_database_code.PDF"@en ;
    cif-:_alias.definition_id "['_database_code_PDF', '_database.code_PDF']"@en ;
    cif-:_definition.id "_database_code.PDF"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Code assigned in the Powder Diffraction File."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "PDF"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.depnum_CCDC_archive a owl:Class ;
    :prefLabel "_database_code.depnum_CCDC_archive"@en ;
    cif-:_alias.definition_id "['_database_code_depnum_CCDC_archive', '_database.code_depnum_CCDC_archive']"@en ;
    cif-:_definition.id "_database_code.depnum_CCDC_archive"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Deposition numbers assigned by the Cambridge Crystallographic
    Data Centre (CCDC) to files containing structural information
    archived by the CCDC."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "depnum_CCDC_archive"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.depnum_CCDC_fiz a owl:Class ;
    :prefLabel "_database_code.depnum_CCDC_fiz"@en ;
    cif-:_alias.definition_id "['_database_code_depnum_CCDC_fiz', '_database.code_depnum_CCDC_fiz']"@en ;
    cif-:_definition.id "_database_code.depnum_CCDC_fiz"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Deposition numbers assigned by the Fachinformationszentrum
    Karlsruhe (FIZ) to files containing structural information
    archived by the Cambridge Crystallographic Data Centre (CCDC)."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "depnum_CCDC_fiz"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_code.depnum_CCDC_journal a owl:Class ;
    :prefLabel "_database_code.depnum_CCDC_journal"@en ;
    cif-:_alias.definition_id "['_database_code_depnum_CCDC_journal', '_database.code_depnum_CCDC_journal']"@en ;
    cif-:_definition.id "_database_code.depnum_CCDC_journal"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Deposition numbers assigned by various journals to files
    containing structural information archived by the Cambridge
    Crystallographic Data Centre (CCDC)."""@en ;
    cif-:_name.category_id "database_code"@en ;
    cif-:_name.object_id "depnum_CCDC_journal"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DATABASE_CODE,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_database_related.database_id a owl:Class ;
    :prefLabel "_database_related.database_id"@en ;
    cif-:_definition.id "_database_related.database_id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An identifier for the database that contains the related dataset."""@en ;
    cif-:_enumeration_set.detail "['Chemical Abstracts', 'Crystallography Open Database', 'Cambridge Structural Database', 'Inorganic Crystal Structure Database', 'Metals Data File', 'Nucleic Acid Database', 'Protein Data Bank', 'Powder Diffraction File (JCPDS/ICDD)', 'Research Collaboratory for Structural Bioinformatics', 'European Bioinformatics Institute']"@en ;
    cif-:_enumeration_set.state "['CAS', 'COD', 'CSD', 'ICSD', 'MDF', 'NDB', 'PDB', 'PDF', 'RCSB', 'EBI']"@en ;
    cif-:_name.category_id "database_related"@en ;
    cif-:_name.object_id "database_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE_RELATED,
        cif-:Recorded,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_database_related.entry_code a owl:Class ;
    :prefLabel "_database_related.entry_code"@en ;
    cif-:_definition.id "_database_related.entry_code"@en ;
    cif-:_definition.update "2019-01-08"@en ;
    cif-:_description.text """
    The code used by the database referred to in
    _database_related.database_id to identify the
    related dataset."""@en ;
    cif-:_name.category_id "database_related"@en ;
    cif-:_name.object_id "entry_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE_RELATED,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_database_related.id a owl:Class ;
    :prefLabel "_database_related.id"@en ;
    cif-:_definition.id "_database_related.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An identifier for this database reference."""@en ;
    cif-:_name.category_id "database_related"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE_RELATED,
        cif-:Key,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_database_related.relation a owl:Class ;
    :prefLabel "_database_related.relation"@en ;
    cif-:_definition.id "_database_related.relation"@en ;
    cif-:_definition.update "2023-02-03"@en ;
    cif-:_description.text """
    The general relationship of the data in the data block
    to the dataset referred to in the database."""@en ;
    cif-:_enumeration_set.detail "['\\n         The dataset contents are identical.', '\\n         The dataset contents are a proper subset of the contents of the data\\n         block.', '\\n         The dataset contents include the contents of the data block.', '\\n         The dataset contents are derivable from the contents of the data block.', '\\n         The dataset contents share a common source.', '\\n         The dataset contents are related to the contents of the data block in\\n         a way not included elsewhere in this list. In case this value is used,\\n         it is strongly recommended to also provide the specifics of the\\n         relationship using the _database_related.special_details data item.']"@en ;
    cif-:_enumeration_set.state "['Identical', 'Subset', 'Superset', 'Derived', 'Common', 'Other']"@en ;
    cif-:_name.category_id "database_related"@en ;
    cif-:_name.object_id "relation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE_RELATED,
        cif-:Recorded,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_database_related.special_details a owl:Class ;
    :prefLabel "_database_related.special_details"@en ;
    cif-:_definition.id "_database_related.special_details"@en ;
    cif-:_definition.update "2019-01-08"@en ;
    cif-:_description.text """
    Information about the external dataset and relationship not encoded
    elsewhere."""@en ;
    cif-:_name.category_id "database_related"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DATABASE_RELATED,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn.ambient_environment a owl:Class ;
    :prefLabel "_diffrn.ambient_environment"@en ;
    cif-:_alias.definition_id "_diffrn_ambient_environment"@en ;
    cif-:_definition.id "_diffrn.ambient_environment"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The gas or liquid environment of the crystal sample, if not air."""@en ;
    cif-:_description_example.case "['He', 'vacuum', 'mother liquor']"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_environment"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn.ambient_pressure a owl:Class ;
    :prefLabel "_diffrn.ambient_pressure"@en ;
    cif-:_alias.definition_id "_diffrn_ambient_pressure"@en ;
    cif-:_definition.id "_diffrn.ambient_pressure"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Mean hydrostatic pressure at which intensities were measured."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_pressure"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kilopascals"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn.ambient_pressure_gt a owl:Class ;
    :prefLabel "_diffrn.ambient_pressure_gt"@en ;
    cif-:_alias.definition_id "_diffrn_ambient_pressure_gt"@en ;
    cif-:_definition.id "_diffrn.ambient_pressure_gt"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Mean hydrostatic pressure above which intensities were measured.
    These items allow for a pressure range to be given.
    _diffrn.ambient_pressure should be used in preference to this
    item when possible."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_pressure_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kilopascals"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn.ambient_pressure_lt a owl:Class ;
    :prefLabel "_diffrn.ambient_pressure_lt"@en ;
    cif-:_alias.definition_id "_diffrn_ambient_pressure_lt"@en ;
    cif-:_definition.id "_diffrn.ambient_pressure_lt"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Mean hydrostatic pressure below which intensities were measured.
    These items allow for a pressure range to be given.
    _diffrn.ambient_pressure should be used in preference to this
    item when possible."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_pressure_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kilopascals"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn.ambient_pressure_su a owl:Class ;
    :prefLabel "_diffrn.ambient_pressure_su"@en ;
    cif-:_alias.definition_id "['_diffrn_ambient_pressure_su', '_diffrn.ambient_pressure_esd']"@en ;
    cif-:_definition.id "_diffrn.ambient_pressure_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of the mean hydrostatic pressure
    at which intensities were measured."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.linked_item_id "_diffrn.ambient_pressure"@en ;
    cif-:_name.object_id "ambient_pressure_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kilopascals"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn.ambient_temperature a owl:Class ;
    :prefLabel "_diffrn.ambient_temperature"@en ;
    cif-:_alias.definition_id "['_diffrn_ambient_temperature', '_diffrn_ambient_temp', '_diffrn.ambient_temp']"@en ;
    cif-:_definition.id "_diffrn.ambient_temperature"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Mean temperature at which intensities were measured."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_temperature"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn.ambient_temperature_details a owl:Class ;
    :prefLabel "_diffrn.ambient_temperature_details"@en ;
    cif-:_alias.definition_id "['_diffrn_ambient_temp_details', '_diffrn.ambient_temp_details']"@en ;
    cif-:_definition.id "_diffrn.ambient_temperature_details"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    A description of special aspects of temperature control during
    data collection."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_temperature_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn.ambient_temperature_gt a owl:Class ;
    :prefLabel "_diffrn.ambient_temperature_gt"@en ;
    cif-:_alias.definition_id "['_diffrn_ambient_temp_gt', '_diffrn_ambient_temperature_gt', '_diffrn.ambient_temp_gt']"@en ;
    cif-:_definition.id "_diffrn.ambient_temperature_gt"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Mean temperature above which intensities were measured.
    These items allow for a temperature range to be given.
    _diffrn.ambient_temperature should be used in preference to
    this item when possible."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_temperature_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn.ambient_temperature_lt a owl:Class ;
    :prefLabel "_diffrn.ambient_temperature_lt"@en ;
    cif-:_alias.definition_id "['_diffrn_ambient_temp_lt', '_diffrn_ambient_temperature_lt', '_diffrn.ambient_temp_lt']"@en ;
    cif-:_definition.id "_diffrn.ambient_temperature_lt"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Mean temperature below which intensities were measured.
    These items allow for a temperature range to be given.
    _diffrn.ambient_temperature should be used in preference to
    this item when possible."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "ambient_temperature_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn.ambient_temperature_su a owl:Class ;
    :prefLabel "_diffrn.ambient_temperature_su"@en ;
    cif-:_alias.definition_id "['_diffrn_ambient_temperature_su', '_diffrn_ambient_temp_su', '_diffrn.ambient_temp_esd']"@en ;
    cif-:_definition.id "_diffrn.ambient_temperature_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the mean temperature
    at which intensities were measured."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.linked_item_id "_diffrn.ambient_temperature"@en ;
    cif-:_name.object_id "ambient_temperature_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn.crystal_id a owl:Class ;
    :prefLabel "_diffrn.crystal_id"@en ;
    cif-:_definition.id "_diffrn.crystal_id"@en ;
    cif-:_definition.update "2022-05-09"@en ;
    cif-:_description.text """
    Identifier for the crystal from which diffraction data were
    collected. This is a pointer to _exptl_crystal.id."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.id"@en ;
    cif-:_name.object_id "crystal_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_diffrn.crystal_support a owl:Class ;
    :prefLabel "_diffrn.crystal_support"@en ;
    cif-:_definition.id "_diffrn.crystal_support"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    The physical device used to support the crystal during data
    collection."""@en ;
    cif-:_description_example.case "['glass capillary', 'quartz capillary', 'fiber', 'metal loop']"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "crystal_support"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn.crystal_treatment a owl:Class ;
    :prefLabel "_diffrn.crystal_treatment"@en ;
    cif-:_alias.definition_id "_diffrn_crystal_treatment"@en ;
    cif-:_definition.id "_diffrn.crystal_treatment"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Remarks about how the crystal was treated prior to intensity measurement.
    Particularly relevant when intensities were measured at low temperature."""@en ;
    cif-:_description_example.case "['equilibrated in hutch for 24 hours', 'flash frozen in liquid nitrogen', 'slow cooled with direct air stream']"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "crystal_treatment"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn.id a owl:Class ;
    :prefLabel "_diffrn.id"@en ;
    cif-:_definition.id "_diffrn.id"@en ;
    cif-:_definition.update "2022-05-09"@en ;
    cif-:_description.text """
    Unique identifier for a diffraction data set collected under
    particular diffraction conditions."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_diffrn.measured_fraction_theta_full a owl:Class ;
    :prefLabel "_diffrn.measured_fraction_theta_full"@en ;
    cif-:_alias.definition_id "_diffrn_measured_fraction_theta_full"@en ;
    cif-:_definition.id "_diffrn.measured_fraction_theta_full"@en ;
    cif-:_definition.update "2013-01-20"@en ;
    cif-:_description.text """
    Fraction of unique (symmetry-independent) reflections measured
    out to _diffrn_reflns.theta_full."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "measured_fraction_theta_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn.measured_fraction_theta_max a owl:Class ;
    :prefLabel "_diffrn.measured_fraction_theta_max"@en ;
    cif-:_alias.definition_id "_diffrn_measured_fraction_theta_max"@en ;
    cif-:_definition.id "_diffrn.measured_fraction_theta_max"@en ;
    cif-:_definition.update "2013-01-20"@en ;
    cif-:_description.text """
    Fraction of unique (symmetry-independent) reflections measured
    out to _diffrn_reflns.theta_max."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "measured_fraction_theta_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn.special_details a owl:Class ;
    :prefLabel "_diffrn.special_details"@en ;
    cif-:_alias.definition_id "['_diffrn_special_details', '_diffrn.details']"@en ;
    cif-:_definition.id "_diffrn.special_details"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Special details of the diffraction measurement process. Should include
    information about source instability, crystal motion, degradation, etc."""@en ;
    cif-:_description_example.case """
    The results may not be entirely reliable as the measurement was
    made during a heat wave when the air-conditioning had failed."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn.symmetry_description a owl:Class ;
    :prefLabel "_diffrn.symmetry_description"@en ;
    cif-:_alias.definition_id "_diffrn_symmetry_description"@en ;
    cif-:_definition.id "_diffrn.symmetry_description"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Recorded diffraction point symmetry, systematic absences and possible
    space group(s) or superspace group(s) compatible with these."""@en ;
    cif-:_name.category_id "diffrn"@en ;
    cif-:_name.object_id "symmetry_description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_attenuator.code a owl:Class ;
    :prefLabel "_diffrn_attenuator.code"@en ;
    cif-:_alias.definition_id "_diffrn_attenuator_code"@en ;
    cif-:_definition.id "_diffrn_attenuator.code"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Code identifying a particular attenuator setting; referenced by the
    _diffrn_refln.attenuator_code which is stored with the intensities."""@en ;
    cif-:_name.category_id "diffrn_attenuator"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_ATTENUATOR,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_diffrn_attenuator.material a owl:Class ;
    :prefLabel "_diffrn_attenuator.material"@en ;
    cif-:_alias.definition_id "_diffrn_attenuator_material"@en ;
    cif-:_definition.id "_diffrn_attenuator.material"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the material from which the attenuator is made."""@en ;
    cif-:_name.category_id "diffrn_attenuator"@en ;
    cif-:_name.object_id "material"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_ATTENUATOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_attenuator.scale a owl:Class ;
    :prefLabel "_diffrn_attenuator.scale"@en ;
    cif-:_alias.definition_id "_diffrn_attenuator_scale"@en ;
    cif-:_definition.id "_diffrn_attenuator.scale"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The scale factor applied to a measured intensity if it is reduced by
    an attenuator identified by _diffrn_attenuator.code."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "diffrn_attenuator"@en ;
    cif-:_name.object_id "scale"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ATTENUATOR,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_detector.area_resol_mean a owl:Class ;
    :prefLabel "_diffrn_detector.area_resol_mean"@en ;
    cif-:_alias.definition_id "_diffrn_detector_area_resol_mean"@en ;
    cif-:_definition.id "_diffrn_detector.area_resol_mean"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The resolution limit of an area diffraction radiation detector."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_detector"@en ;
    cif-:_name.object_id "area_resol_mean"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "pixels_per_millimetre"@en ;
    rdfs:subClassOf :DIFFRN_DETECTOR,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_detector.description a owl:Class ;
    :prefLabel "_diffrn_detector.description"@en ;
    cif-:_alias.definition_id "['_diffrn_radiation_detector', '_diffrn_detector', '_diffrn_detector.detector']"@en ;
    cif-:_definition.id "_diffrn_detector.description"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the type of diffraction radiation detector."""@en ;
    cif-:_description_example.case "['photographic film', 'scintillation counter', 'CCD plate', 'BF~3~ counter']"@en ;
    cif-:_name.category_id "diffrn_detector"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_DETECTOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_detector.details a owl:Class ;
    :prefLabel "_diffrn_detector.details"@en ;
    cif-:_alias.definition_id "_diffrn_detector_details"@en ;
    cif-:_definition.id "_diffrn_detector.details"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of special aspects of the radiation detector."""@en ;
    cif-:_name.category_id "diffrn_detector"@en ;
    cif-:_name.object_id "details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_DETECTOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_detector.dtime a owl:Class ;
    :prefLabel "_diffrn_detector.dtime"@en ;
    cif-:_alias.definition_id "['_diffrn_detector_dtime', '_diffrn_radiation.detector_dtime', '_diffrn_radiation_detector_dtime']"@en ;
    cif-:_definition.id "_diffrn_detector.dtime"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The maximum time between two detector signals that cannot be resolved."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_detector"@en ;
    cif-:_name.object_id "dtime"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "microseconds"@en ;
    rdfs:subClassOf :DIFFRN_DETECTOR,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_detector.make a owl:Class ;
    :prefLabel "_diffrn_detector.make"@en ;
    cif-:_alias.definition_id "['_diffrn_detector_type', '_diffrn_detector.type']"@en ;
    cif-:_definition.id "_diffrn_detector.make"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The make, model or name of the diffraction radiation detector."""@en ;
    cif-:_name.category_id "diffrn_detector"@en ;
    cif-:_name.object_id "make"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_DETECTOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_measurement.details a owl:Class ;
    :prefLabel "_diffrn_measurement.details"@en ;
    cif-:_alias.definition_id "['_diffrn_measurement_details', '_diffrn.measurement_details']"@en ;
    cif-:_definition.id "_diffrn_measurement.details"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of special aspects of the diffraction measurement."""@en ;
    cif-:_description_example.case "440 frames of 0.25°"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_measurement.device_class a owl:Class ;
    :prefLabel "_diffrn_measurement.device_class"@en ;
    cif-:_alias.definition_id "['_diffrn_measurement_device', '_diffrn.measurement_device_class', '_diffrn_measurement.device']"@en ;
    cif-:_definition.id "_diffrn_measurement.device_class"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Type of goniometer device used to mount and orient the specimen."""@en ;
    cif-:_description_example.case "['three-circle diffractometer', 'four-circle diffractometer', 'κ-geometry diffractometer', 'oscillation camera', 'precession camera']"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "device_class"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_measurement.device_details a owl:Class ;
    :prefLabel "_diffrn_measurement.device_details"@en ;
    cif-:_alias.definition_id "['_diffrn_measurement_device_details', '_diffrn.measurement_device_details']"@en ;
    cif-:_definition.id "_diffrn_measurement.device_details"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Details of the goniometer device used in the diffraction experiment."""@en ;
    cif-:_description_example.case "commercial goniometer modified locally to allow for 90° θ arc"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "device_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_measurement.device_make a owl:Class ;
    :prefLabel "_diffrn_measurement.device_make"@en ;
    cif-:_alias.definition_id "['_diffrn_measurement_device_type', '_diffrn.measurement_device_make', '_diffrn_measurement.device_type']"@en ;
    cif-:_definition.id "_diffrn_measurement.device_make"@en ;
    cif-:_definition.update "2013-03-07"@en ;
    cif-:_description.text """
    The make, model or name of the goniometer device used."""@en ;
    cif-:_description_example.case "['Supper model q', 'Huber model r', 'Enraf-Nonius model s', 'home-made']"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "device_make"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_measurement.method a owl:Class ;
    :prefLabel "_diffrn_measurement.method"@en ;
    cif-:_alias.definition_id "['_diffrn_measurement_method', '_diffrn.measurement_method']"@en ;
    cif-:_definition.id "_diffrn_measurement.method"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of scan method used to measure diffraction intensities."""@en ;
    cif-:_description_example.case "profile data from θ/2θ scans"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "method"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_measurement.specimen_attachment_type a owl:Class ;
    :prefLabel "_diffrn_measurement.specimen_attachment_type"@en ;
    cif-:_definition.id "_diffrn_measurement.specimen_attachment_type"@en ;
    cif-:_definition.update "2023-02-06"@en ;
    cif-:_description.text """
    The way in which the sample is attached to the sample holder,
    including the type of adhesive material used if relevant. The sample
    holder is usually wholly outside the beam, whereas the attachment
    method may cause non-sample material to be illuminated. If the
    attachment method is not included in the list below, 'other' should be
    chosen and details provided in _diffrn_measurement.specimen_support."""@en ;
    cif-:_enumeration_set.detail "['\\n         An epoxy glue.', '\\n         An oil.', '\\n         A type of grease, for example hydrocarbon or silicone grease.', '\\n         A frozen liquid, not water or oil.', '\\n         A method not listed here.', '\\n         The specimen is frozen in place using water ice.', '\\n         The specimen is held in place by mechanical forces, e.g. capillary or\\n         pressure cell.']"@en ;
    cif-:_enumeration_set.state "['epoxy', 'oil', 'grease', 'frozen_liquid', 'other', 'ice', 'mechanical']"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "specimen_attachment_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Recorded,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_diffrn_measurement.specimen_support a owl:Class ;
    :prefLabel "_diffrn_measurement.specimen_support"@en ;
    cif-:_alias.definition_id "['_diffrn_measurement_specimen_support', '_diffrn.measurement_specimen_support']"@en ;
    cif-:_definition.id "_diffrn_measurement.specimen_support"@en ;
    cif-:_definition.update "2013-01-23"@en ;
    cif-:_description.text """
    Mounting method for the crystal specimen during data collection."""@en ;
    cif-:_description_example.case "['glass capillary', 'quartz capillary', 'fiber', 'metal loop']"@en ;
    cif-:_name.category_id "diffrn_measurement"@en ;
    cif-:_name.object_id "specimen_support"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_MEASUREMENT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_orient_matrix.UB_11 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_11"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_11', '_diffrn_orient_matrix.UB[1][1]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_11"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_11"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_12 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_12"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_12', '_diffrn_orient_matrix.UB[1][2]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_12"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_12"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_13 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_13"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_13', '_diffrn_orient_matrix.UB[1][3]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_13"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_13"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_21 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_21"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_21', '_diffrn_orient_matrix.UB[2][1]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_21"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_21"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_22 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_22"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_22', '_diffrn_orient_matrix.UB[2][2]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_22"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_22"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_23 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_23"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_23', '_diffrn_orient_matrix.UB[2][3]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_23"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_23"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_31 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_31"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_31', '_diffrn_orient_matrix.UB[3][1]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_31"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_31"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_32 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_32"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_32', '_diffrn_orient_matrix.UB[3][2]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_32"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_32"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UB_33 a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UB_33"@en ;
    cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_33', '_diffrn_orient_matrix.UB[3][3]']"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UB_33"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UB_33"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_matrix.UBij a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.UBij"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.UBij"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The 3x3 matrix specifying the orientation of the crystal with
    respect to the diffractometer axes."""@en ;
    cif-:_method.expression """
    With  o  as  diffrn_orient_matrix

     _diffrn_orient_matrix.UBIJ  =   [[ o.ub_11, o.ub_12, o.ub_13 ],
                                      [ o.ub_21, o.ub_22, o.ub_23 ],
                                      [ o.ub_31, o.ub_32, o.ub_33 ]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "UBij"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_diffrn_orient_matrix.type a owl:Class ;
    :prefLabel "_diffrn_orient_matrix.type"@en ;
    cif-:_alias.definition_id "_diffrn_orient_matrix_type"@en ;
    cif-:_definition.id "_diffrn_orient_matrix.type"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of orientation matrix and how it should be applied to define
    the orientation of the crystal with respect to the diffractometer axes."""@en ;
    cif-:_name.category_id "diffrn_orient_matrix"@en ;
    cif-:_name.object_id "type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_MATRIX,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_orient_refln.angle_chi a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_chi"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_angle_chi"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_chi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "angle_chi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.angle_chi_su a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_chi_su"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_chi_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_orient_refln.angle_chi."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_orient_refln.angle_chi"@en ;
    cif-:_name.object_id "angle_chi_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_orient_refln.angle_kappa a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_kappa"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_angle_kappa"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_kappa"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "angle_kappa"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.angle_kappa_su a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_kappa_su"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_kappa_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_orient_refln.angle_kappa."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_orient_refln.angle_kappa"@en ;
    cif-:_name.object_id "angle_kappa_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_orient_refln.angle_omega a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_omega"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_angle_omega"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_omega"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "angle_omega"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.angle_omega_su a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_omega_su"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_omega_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_orient_refln.angle_omega."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_orient_refln.angle_omega"@en ;
    cif-:_name.object_id "angle_omega_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_orient_refln.angle_phi a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_phi"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_angle_phi"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_phi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "angle_phi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.angle_phi_su a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_phi_su"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_phi_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_orient_refln.angle_phi."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_orient_refln.angle_phi"@en ;
    cif-:_name.object_id "angle_phi_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_orient_refln.angle_psi a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_psi"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_angle_psi"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_psi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "angle_psi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.angle_psi_su a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_psi_su"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_psi_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_orient_refln.angle_psi."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_orient_refln.angle_psi"@en ;
    cif-:_name.object_id "angle_psi_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_orient_refln.angle_theta a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_theta"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_angle_theta"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_theta"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "angle_theta"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.angle_theta_su a owl:Class ;
    :prefLabel "_diffrn_orient_refln.angle_theta_su"@en ;
    cif-:_definition.id "_diffrn_orient_refln.angle_theta_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_orient_refln.angle_theta."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_orient_refln.angle_theta"@en ;
    cif-:_name.object_id "angle_theta_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_orient_refln.hkl a owl:Class ;
    :prefLabel "_diffrn_orient_refln.hkl"@en ;
    cif-:_definition.id "_diffrn_orient_refln.hkl"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Miller indices of a reflection used to define the orientation matrix."""@en ;
    cif-:_method.expression """
    With a as diffrn_orient_refln

      _diffrn_orient_refln.hkl =  [a.index_h, a.index_k, a.index_l]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "hkl"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_diffrn_orient_refln.index_h a owl:Class ;
    :prefLabel "_diffrn_orient_refln.index_h"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_index_h"@en ;
    cif-:_definition.id "_diffrn_orient_refln.index_h"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "index_h"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.index_k a owl:Class ;
    :prefLabel "_diffrn_orient_refln.index_k"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_index_k"@en ;
    cif-:_definition.id "_diffrn_orient_refln.index_k"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "index_k"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_orient_refln.index_l a owl:Class ;
    :prefLabel "_diffrn_orient_refln.index_l"@en ;
    cif-:_alias.definition_id "_diffrn_orient_refln_index_l"@en ;
    cif-:_definition.id "_diffrn_orient_refln.index_l"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_orient_refln"@en ;
    cif-:_name.object_id "index_l"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_radiation.collimation a owl:Class ;
    :prefLabel "_diffrn_radiation.collimation"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_collimation"@en ;
    cif-:_definition.id "_diffrn_radiation.collimation"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the collimation or focusing applied to the radiation."""@en ;
    cif-:_description_example.case "['0.3 mm double-pinhole', '0.5 mm', 'focusing mirrors']"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "collimation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_radiation.filter_edge a owl:Class ;
    :prefLabel "_diffrn_radiation.filter_edge"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_filter_edge"@en ;
    cif-:_definition.id "_diffrn_radiation.filter_edge"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Absorption edge of the radiation filter used."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "filter_edge"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_radiation.inhomogeneity a owl:Class ;
    :prefLabel "_diffrn_radiation.inhomogeneity"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_inhomogeneity"@en ;
    cif-:_definition.id "_diffrn_radiation.inhomogeneity"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Half-width of the incident beam perpendicular to the diffraction plane."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "inhomogeneity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_radiation.monochromator a owl:Class ;
    :prefLabel "_diffrn_radiation.monochromator"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_monochromator"@en ;
    cif-:_definition.id "_diffrn_radiation.monochromator"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the method used to obtain monochromatic radiation.
    If a monochromator crystal is used the material and the indices of
    the Bragg reflection are specified."""@en ;
    cif-:_description_example.case "['Zr filter', 'Ge 220', 'none', 'equatorial mounted graphite']"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "monochromator"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_radiation.polarisn_norm a owl:Class ;
    :prefLabel "_diffrn_radiation.polarisn_norm"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_polarisn_norm"@en ;
    cif-:_definition.id "_diffrn_radiation.polarisn_norm"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The angle, as viewed from the specimen, between the perpendicular
    component of the polarisation and the diffraction plane."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "polarisn_norm"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_radiation.polarisn_ratio a owl:Class ;
    :prefLabel "_diffrn_radiation.polarisn_ratio"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_polarisn_ratio"@en ;
    cif-:_definition.id "_diffrn_radiation.polarisn_ratio"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Polarisation ratio of the diffraction beam incident on the crystal.
    It is the ratio of the perpendicularly polarised to the parallel
    polarised component of the radiation. The perpendicular component
    forms an angle of _diffrn_radiation.polarisn_norm to the normal to
    the diffraction plane of the sample (i.e. the plane containing the
    incident and reflected beams)."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "polarisn_ratio"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_radiation.probe a owl:Class ;
    :prefLabel "_diffrn_radiation.probe"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_probe"@en ;
    cif-:_definition.id "_diffrn_radiation.probe"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Enumerated code for the nature of radiation used (i.e. name of
    subatomic particle or region of the electromagnetic spectrum)."""@en ;
    cif-:_enumeration_set.state "['x-ray', 'neutron', 'electron', 'gamma']"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "probe"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_radiation.type a owl:Class ;
    :prefLabel "_diffrn_radiation.type"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_type"@en ;
    cif-:_definition.id "_diffrn_radiation.type"@en ;
    cif-:_definition.update "2022-10-04"@en ;
    cif-:_definition_replaced.by "_diffrn_radiation_wavelength.type"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    DEPRECATED. Use _diffrn_radiation_wavelength.type. Details of the
    radiation source or energy spectrum."""@en ;
    cif-:_description_example.case "['Mo Kα', 'Cu Kα', 'Cu Kα~1~', 'Cu K-L~2,3~', 'white-beam']"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_radiation.xray_symbol a owl:Class ;
    :prefLabel "_diffrn_radiation.xray_symbol"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_xray_symbol"@en ;
    cif-:_definition.id "_diffrn_radiation.xray_symbol"@en ;
    cif-:_definition.update "2022-10-04"@en ;
    cif-:_definition_replaced.by "_diffrn_radiation_wavelength.xray_symbol"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    DEPRECATED. Use _diffrn_radiation_wavelength.xray_symbol. IUPAC
    symbol for the X-ray wavelength for probe radiation."""@en ;
    cif-:_enumeration_set.detail "['Kα~1~ in older Siegbahn notation.', 'Kα~2~ in older Siegbahn notation.', 'Kβ~1~ in older Siegbahn notation.', 'Use where K-L~3~ and K-L~2~ are not resolved.']"@en ;
    cif-:_enumeration_set.state "['K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~']"@en ;
    cif-:_name.category_id "diffrn_radiation"@en ;
    cif-:_name.object_id "xray_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_radiation_wavelength.details a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.details"@en ;
    cif-:_alias.definition_id "['_diffrn_radiation_wavelength_details', '_diffrn_radiation.wavelength_details']"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.details"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Information about the determination of the radiation
    diffrn_radiation_wavelength that is not conveyed completely by an
    enumerated value of _diffrn_radiation_wavelength.determination."""@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_radiation_wavelength.determination a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.determination"@en ;
    cif-:_alias.definition_id "['_diffrn_radiation_wavelength_determination', '_diffrn_radiation.wavelength_determination']"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.determination"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Method by which the radiation wavelength was determined."""@en ;
    cif-:_enumeration_set.detail "['Fundamental property of matter, e.g. MoKα.', 'Estimated, e.g. from monochromator angle or time of flight.', 'Refined using a standard crystal with known cell parameters.']"@en ;
    cif-:_enumeration_set.state "['fundamental', 'estimated', 'refined']"@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "determination"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_radiation_wavelength.id a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.id"@en ;
    cif-:_alias.definition_id "['_diffrn_radiation_wavelength_id', '_diffrn_radiation.wavelength_id']"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.id"@en ;
    cif-:_definition.update "2023-04-04"@en ;
    cif-:_description.text """
    Code identifying the radiation used in the diffraction measurements.
    This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id"""@en ;
    cif-:_description_example.case "x2"@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_diffrn_radiation_wavelength.type a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.type"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.type"@en ;
    cif-:_definition.update "2022-10-04"@en ;
    cif-:_description.text """
    Details of the radiation source or energy spectrum."""@en ;
    cif-:_description_example.case "['Mo Kα', 'Cu Kα', 'Cu Kα~1~', 'Cu K-L~2,3~', 'white-beam']"@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_radiation_wavelength.value a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.value"@en ;
    cif-:_alias.definition_id "['_diffrn_radiation_wavelength', '_diffrn_radiation_wavelength.wavelength']"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.value"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Wavelength of radiation used in diffraction measurements."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "value"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Assigned,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_diffrn_radiation_wavelength.value_su a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.value_su"@en ;
    cif-:_alias.definition_id "['_diffrn_radiation_wavelength_su', '_diffrn_radiation_wavelength.wavelength_su']"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.value_su"@en ;
    cif-:_definition.update "2021-08-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the wavelength of radiation used in diffraction
    measurements."""@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.linked_item_id "_diffrn_radiation_wavelength.value"@en ;
    cif-:_name.object_id "value_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_radiation_wavelength.wt a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.wt"@en ;
    cif-:_alias.definition_id "_diffrn_radiation_wavelength_wt"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.wt"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Relative intensity of a radiation used in the diffraction measurements."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "wt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_radiation_wavelength.xray_symbol a owl:Class ;
    :prefLabel "_diffrn_radiation_wavelength.xray_symbol"@en ;
    cif-:_definition.id "_diffrn_radiation_wavelength.xray_symbol"@en ;
    cif-:_definition.update "2022-10-04"@en ;
    cif-:_description.text """
    IUPAC symbol for the X-ray wavelength for probe radiation."""@en ;
    cif-:_enumeration_set.detail "['Kα~1~ in older Siegbahn notation.', 'Kα~2~ in older Siegbahn notation.', 'Kβ~1~ in older Siegbahn notation.', 'Use where K-L~3~ and K-L~2~ are not resolved.']"@en ;
    cif-:_enumeration_set.state "['K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~']"@en ;
    cif-:_name.category_id "diffrn_radiation_wavelength"@en ;
    cif-:_name.object_id "xray_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_refln.angle_chi a owl:Class ;
    :prefLabel "_diffrn_refln.angle_chi"@en ;
    cif-:_alias.definition_id "_diffrn_refln_angle_chi"@en ;
    cif-:_definition.id "_diffrn_refln.angle_chi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle at which the intensity is measured. This was
     calculated from the specified orientation matrix and the original
     measured cell dimensions before any subsequent transformations."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "angle_chi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.angle_kappa a owl:Class ;
    :prefLabel "_diffrn_refln.angle_kappa"@en ;
    cif-:_alias.definition_id "_diffrn_refln_angle_kappa"@en ;
    cif-:_definition.id "_diffrn_refln.angle_kappa"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle at which the intensity is measured. This was
     calculated from the specified orientation matrix and the original
     measured cell dimensions before any subsequent transformations."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "angle_kappa"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.angle_omega a owl:Class ;
    :prefLabel "_diffrn_refln.angle_omega"@en ;
    cif-:_alias.definition_id "_diffrn_refln_angle_omega"@en ;
    cif-:_definition.id "_diffrn_refln.angle_omega"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle at which the intensity is measured. This was
     calculated from the specified orientation matrix and the original
     measured cell dimensions before any subsequent transformations."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "angle_omega"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.angle_phi a owl:Class ;
    :prefLabel "_diffrn_refln.angle_phi"@en ;
    cif-:_alias.definition_id "_diffrn_refln_angle_phi"@en ;
    cif-:_definition.id "_diffrn_refln.angle_phi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle at which the intensity is measured. This was
     calculated from the specified orientation matrix and the original
     measured cell dimensions before any subsequent transformations."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "angle_phi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.angle_psi a owl:Class ;
    :prefLabel "_diffrn_refln.angle_psi"@en ;
    cif-:_alias.definition_id "_diffrn_refln_angle_psi"@en ;
    cif-:_definition.id "_diffrn_refln.angle_psi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle at which the intensity is measured. This was
     calculated from the specified orientation matrix and the original
     measured cell dimensions before any subsequent transformations."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "angle_psi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.angle_theta a owl:Class ;
    :prefLabel "_diffrn_refln.angle_theta"@en ;
    cif-:_alias.definition_id "_diffrn_refln_angle_theta"@en ;
    cif-:_definition.id "_diffrn_refln.angle_theta"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
     Diffractometer angle at which the intensity is measured. This was
     calculated from the specified orientation matrix and the original
     measured cell dimensions before any subsequent transformations."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "angle_theta"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.attenuator_code a owl:Class ;
    :prefLabel "_diffrn_refln.attenuator_code"@en ;
    cif-:_alias.definition_id "_diffrn_refln_attenuator_code"@en ;
    cif-:_definition.id "_diffrn_refln.attenuator_code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying any attenuator setting for this reflection."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_attenuator.code"@en ;
    cif-:_name.object_id "attenuator_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_diffrn_refln.class_code a owl:Class ;
    :prefLabel "_diffrn_refln.class_code"@en ;
    cif-:_alias.definition_id "_diffrn_refln_class_code"@en ;
    cif-:_definition.id "_diffrn_refln.class_code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code for reflection class, if assigned. e.g. modulated structures"""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_reflns_class.code"@en ;
    cif-:_name.object_id "class_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_diffrn_refln.counts_bg_1 a owl:Class ;
    :prefLabel "_diffrn_refln.counts_bg_1"@en ;
    cif-:_alias.definition_id "_diffrn_refln_counts_bg_1"@en ;
    cif-:_definition.id "_diffrn_refln.counts_bg_1"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    The measured background scattering on one side of a diffraction
    peak when measuring using a point detector.

    Note that counts-per-second values should be converted to
    total counts.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _diffrn_refln.intensity_* should be used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "counts_bg_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "counts"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.counts_bg_2 a owl:Class ;
    :prefLabel "_diffrn_refln.counts_bg_2"@en ;
    cif-:_alias.definition_id "_diffrn_refln_counts_bg_2"@en ;
    cif-:_definition.id "_diffrn_refln.counts_bg_2"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    The measured background counts on the other side of the
    peak to the measurement of _diffrn_refln.counts_bg_1
    when measuring using a point detector.

    Note that counts-per-second values should be converted to
    total counts.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _diffrn_refln.intensity_* should be used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "counts_bg_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "counts"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.counts_net a owl:Class ;
    :prefLabel "_diffrn_refln.counts_net"@en ;
    cif-:_alias.definition_id "_diffrn_refln_counts_net"@en ;
    cif-:_definition.id "_diffrn_refln.counts_net"@en ;
    cif-:_definition.update "2022-12-12"@en ;
    cif-:_description.text """
    Counts measured in the reflection peak after background
    subtraction. If background and peak counts were collected
    for different times, the background counts must be scaled to
    the peak counts prior to subtraction.

    Note that counts-per-second values should be converted to
    total counts.

    The value for this data item must be derived from count values.
    If not, _diffrn_refln.intensity_* should be used."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "counts_net"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "counts"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.counts_net_su a owl:Class ;
    :prefLabel "_diffrn_refln.counts_net_su"@en ;
    cif-:_definition.id "_diffrn_refln.counts_net_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_refln.counts_net."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_refln.counts_net"@en ;
    cif-:_name.object_id "counts_net_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "counts"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_refln.counts_peak a owl:Class ;
    :prefLabel "_diffrn_refln.counts_peak"@en ;
    cif-:_alias.definition_id "_diffrn_refln_counts_peak"@en ;
    cif-:_definition.id "_diffrn_refln.counts_peak"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    Counts measured in the reflection peak before background
    subtraction. That is, the region of interest consists of
    only the diffraction peak.

    Note that counts-per-second values should be converted to
    total counts.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _diffrn_refln.intensity_* should be used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "counts_peak"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "counts"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.counts_total a owl:Class ;
    :prefLabel "_diffrn_refln.counts_total"@en ;
    cif-:_alias.definition_id "_diffrn_refln_counts_total"@en ;
    cif-:_definition.id "_diffrn_refln.counts_total"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    Counts measured in the total reflection including background
    and peak regions. That is, the region of interest consists of the
    diffraction peak and an area of background immediately surrounding
    the peak of interest.

    Note that counts-per-second values should be converted to
    total counts.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _diffrn_refln.intensity_* should be used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "counts_total"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "counts"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.detect_slit_horiz a owl:Class ;
    :prefLabel "_diffrn_refln.detect_slit_horiz"@en ;
    cif-:_alias.definition_id "_diffrn_refln_detect_slit_horiz"@en ;
    cif-:_definition.id "_diffrn_refln.detect_slit_horiz"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Total slit aperture angle in the diffraction plane."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "detect_slit_horiz"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.detect_slit_vert a owl:Class ;
    :prefLabel "_diffrn_refln.detect_slit_vert"@en ;
    cif-:_alias.definition_id "_diffrn_refln_detect_slit_vert"@en ;
    cif-:_definition.id "_diffrn_refln.detect_slit_vert"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Total slit aperture angle perpendicular to the diffraction plane."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "detect_slit_vert"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.elapsed_time a owl:Class ;
    :prefLabel "_diffrn_refln.elapsed_time"@en ;
    cif-:_alias.definition_id "_diffrn_refln_elapsed_time"@en ;
    cif-:_definition.id "_diffrn_refln.elapsed_time"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Elapsed time from the start to the end of the intensity measurement."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "elapsed_time"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "minutes"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.hkl a owl:Class ;
    :prefLabel "_diffrn_refln.hkl"@en ;
    cif-:_definition.id "_diffrn_refln.hkl"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Miller indices of a measured reflection. These need not match the
    _refln.hkl values if a transformation of the original measured
    cell has taken place."""@en ;
    cif-:_method.expression """
    With a as diffrn_refln

          _diffrn_refln.hkl =   [a.index_h, a.index_h, a.index_l]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "hkl"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_diffrn_refln.index_h a owl:Class ;
    :prefLabel "_diffrn_refln.index_h"@en ;
    cif-:_alias.definition_id "_diffrn_refln_index_h"@en ;
    cif-:_definition.id "_diffrn_refln.index_h"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "index_h"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.index_k a owl:Class ;
    :prefLabel "_diffrn_refln.index_k"@en ;
    cif-:_alias.definition_id "_diffrn_refln_index_k"@en ;
    cif-:_definition.id "_diffrn_refln.index_k"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "index_k"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.index_l a owl:Class ;
    :prefLabel "_diffrn_refln.index_l"@en ;
    cif-:_alias.definition_id "_diffrn_refln_index_l"@en ;
    cif-:_definition.id "_diffrn_refln.index_l"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "index_l"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.intensity_bg_1 a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_bg_1"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_bg_1"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    The measured background intensity on one side of a diffraction
    peak when measuring using a point detector.

    Use these entries for measurements where intensity values are not
    counts (use _diffrn_refln.counts_* for event-counting measurements
    where the standard uncertainty is estimated as the square root of
    the number of counts)."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "intensity_bg_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.intensity_bg_1_su a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_bg_1_su"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_bg_1_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_refln.intensity_bg_1."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_refln.intensity_bg_1"@en ;
    cif-:_name.object_id "intensity_bg_1_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_refln.intensity_bg_2 a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_bg_2"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_bg_2"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    The measured background counts on the other side of the
    peak to the measurement of _diffrn_refln.intensity_bg_1
    when measuring using a point detector.

    Use these entries for measurements where intensity values are not
    counts (use _diffrn_refln.counts_* for event-counting measurements
    where the standard uncertainty is estimated as the square root of
    the number of counts)."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "intensity_bg_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.intensity_bg_2_su a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_bg_2_su"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_bg_2_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_refln.intensity_bg_2."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_refln.intensity_bg_2"@en ;
    cif-:_name.object_id "intensity_bg_2_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_refln.intensity_net a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_net"@en ;
    cif-:_alias.definition_id "_diffrn_refln_intensity_net"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_net"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    Net intensity in the reflection peak calculated from the
    diffraction counts after the attenuator and standard scales
    have been applied."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "intensity_net"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.intensity_net_su a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_net_su"@en ;
    cif-:_alias.definition_id "['_diffrn_refln_intensity_u', '_diffrn_refln_intensity_sigma', '_diffrn_refln.intensity_sigma', '_diffrn_refln.intensity_u']"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_net_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_refln.intensity_net."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_refln.intensity_net"@en ;
    cif-:_name.object_id "intensity_net_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_refln.intensity_peak a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_peak"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_peak"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    Intensity measured in the reflection peak before background
    subtraction. That is, the region of interest consists of
    only the diffraction peak.

    Use these entries for measurements where intensity values are not
    counts (use _diffrn_refln.counts_* for event-counting measurements
    where the standard uncertainty is estimated as the square root of
    the number of counts)."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "intensity_peak"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.intensity_peak_su a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_peak_su"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_peak_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_refln.intensity_peak."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_refln.intensity_peak"@en ;
    cif-:_name.object_id "intensity_peak_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_refln.intensity_total a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_total"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_total"@en ;
    cif-:_definition.update "2022-11-22"@en ;
    cif-:_description.text """
    Intensity measured in the total reflection including background
    and peak regions. That is, the region of interest consists of the
    diffraction peak and an area of background immediately surrounding
    the peak of interest.

    Use these entries for measurements where intensity values are not
    counts (use _diffrn_refln.counts_* for event-counting measurements
    where the standard uncertainty is estimated as the square root of
    the number of counts)."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "intensity_total"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.intensity_total_su a owl:Class ;
    :prefLabel "_diffrn_refln.intensity_total_su"@en ;
    cif-:_definition.id "_diffrn_refln.intensity_total_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_refln.intensity_total."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_refln.intensity_total"@en ;
    cif-:_name.object_id "intensity_total_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_refln.scale_group_code a owl:Class ;
    :prefLabel "_diffrn_refln.scale_group_code"@en ;
    cif-:_alias.definition_id "_diffrn_refln_scale_group_code"@en ;
    cif-:_definition.id "_diffrn_refln.scale_group_code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying the scale applying to this reflection."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_scale_group.code"@en ;
    cif-:_name.object_id "scale_group_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_diffrn_refln.scan_mode a owl:Class ;
    :prefLabel "_diffrn_refln.scan_mode"@en ;
    cif-:_alias.definition_id "_diffrn_refln_scan_mode"@en ;
    cif-:_definition.id "_diffrn_refln.scan_mode"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Code identifying the mode of scanning with a diffractometer.
    See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd."""@en ;
    cif-:_enumeration_set.detail "['ω-scan.', 'ω/2θ-scan.', 'Q-scans (arbitrary reciprocal directions).']"@en ;
    cif-:_enumeration_set.state "['om', 'ot', 'q']"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "scan_mode"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_refln.scan_mode_backgd a owl:Class ;
    :prefLabel "_diffrn_refln.scan_mode_backgd"@en ;
    cif-:_alias.definition_id "_diffrn_refln_scan_mode_backgd"@en ;
    cif-:_definition.id "_diffrn_refln.scan_mode_backgd"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Code identifying mode of scanning to measure the background intensity."""@en ;
    cif-:_enumeration_set.detail "['Stationary counter background.', 'Moving counter background.']"@en ;
    cif-:_enumeration_set.state "['st', 'mo']"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "scan_mode_backgd"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_refln.scan_rate a owl:Class ;
    :prefLabel "_diffrn_refln.scan_rate"@en ;
    cif-:_alias.definition_id "_diffrn_refln_scan_rate"@en ;
    cif-:_definition.id "_diffrn_refln.scan_rate"@en ;
    cif-:_definition.update "2013-03-07"@en ;
    cif-:_description.text """
    Angular rate of scanning a reflection to measure the intensity."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "scan_rate"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degree_per_minute"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.scan_time_backgd a owl:Class ;
    :prefLabel "_diffrn_refln.scan_time_backgd"@en ;
    cif-:_alias.definition_id "_diffrn_refln_scan_time_backgd"@en ;
    cif-:_definition.id "_diffrn_refln.scan_time_backgd"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Time spent measuring background counts."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "scan_time_backgd"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "seconds"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.scan_width a owl:Class ;
    :prefLabel "_diffrn_refln.scan_width"@en ;
    cif-:_alias.definition_id "_diffrn_refln_scan_width"@en ;
    cif-:_definition.id "_diffrn_refln.scan_width"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Angular scan width when measuring the peak intensity."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "scan_width"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.sin_theta_over_lambda a owl:Class ;
    :prefLabel "_diffrn_refln.sin_theta_over_lambda"@en ;
    cif-:_alias.definition_id "['_diffrn_refln_sint/lambda', '_diffrn_refln_sint_over_lambda', '_diffrn_refln.sint_over_lambda']"@en ;
    cif-:_definition.id "_diffrn_refln.sin_theta_over_lambda"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    sin(θ)/λ value for this reflection."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "sin_theta_over_lambda"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_refln.standard_code a owl:Class ;
    :prefLabel "_diffrn_refln.standard_code"@en ;
    cif-:_alias.definition_id "_diffrn_refln_standard_code"@en ;
    cif-:_definition.id "_diffrn_refln.standard_code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying reflections measured repeated as standard intensity.
    Must match a _diffrn_standard_refln.code values OR set to '.' if
    it was not used as an intensity standard."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_standard_refln.code"@en ;
    cif-:_name.object_id "standard_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_diffrn_refln.wavelength a owl:Class ;
    :prefLabel "_diffrn_refln.wavelength"@en ;
    cif-:_alias.definition_id "_diffrn_refln_wavelength"@en ;
    cif-:_definition.id "_diffrn_refln.wavelength"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Mean wavelength of radiation used to measure this intensity."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.object_id "wavelength"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_refln.wavelength_id a owl:Class ;
    :prefLabel "_diffrn_refln.wavelength_id"@en ;
    cif-:_alias.definition_id "_diffrn_refln_wavelength_id"@en ;
    cif-:_definition.id "_diffrn_refln.wavelength_id"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying the wavelength in the diffrn_radiation_wavelength list."""@en ;
    cif-:_name.category_id "diffrn_refln"@en ;
    cif-:_name.linked_item_id "_diffrn_radiation_wavelength.id"@en ;
    cif-:_name.object_id "wavelength_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :DIFFRN_REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_diffrn_reflns.Laue_measured_fraction_full a owl:Class ;
    :prefLabel "_diffrn_reflns.Laue_measured_fraction_full"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_Laue_measured_fraction_full"@en ;
    cif-:_definition.id "_diffrn_reflns.Laue_measured_fraction_full"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Fraction of Laue group unique reflections (symmetry-independent in
    the Laue group) measured out to the resolution given in
    _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full.
    The Laue group always contains a centre of symmetry so that
    the reflection h,k,l is always equivalent to the reflection
    -h,-k,-l even in space groups without a centre of symmetry.
    This number should not be less than 0.95, since it represents
    the fraction of reflections measured in the part of the
    diffraction pattern that is essentially complete."""@en ;
    cif-:_enumeration.range "0.95:1.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "Laue_measured_fraction_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns.Laue_measured_fraction_max a owl:Class ;
    :prefLabel "_diffrn_reflns.Laue_measured_fraction_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_Laue_measured_fraction_max"@en ;
    cif-:_definition.id "_diffrn_reflns.Laue_measured_fraction_max"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Fraction of Laue group unique reflections (symmetry-independent in
    the Laue group) measured out to the resolution given in
    _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max.
    The Laue group always contains a centre of symmetry so that the
    reflection h,k,l is always equivalent to the reflection -h,-k,-l
    even in space groups without a centre of symmetry."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "Laue_measured_fraction_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns.av_R_equivalents a owl:Class ;
    :prefLabel "_diffrn_reflns.av_R_equivalents"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_av_R_equivalents"@en ;
    cif-:_definition.id "_diffrn_reflns.av_R_equivalents"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent
    reflections used to calculate the average intensity av(I). The
    av|del(I)| term is the average absolute difference between av(I) and
    the individual symmetry-equivalent intensities."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "av_R_equivalents"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns.av_sunetI_over_netI a owl:Class ;
    :prefLabel "_diffrn_reflns.av_sunetI_over_netI"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_av_sigmaI_over_netI', '_diffrn_reflns_av_sigmaI/netI', '_diffrn_reflns.av_unetI/netI', '_diffrn_reflns_av_unetI/netI', '_diffrn_reflns.av_sigmaI_over_netI']"@en ;
    cif-:_definition.id "_diffrn_reflns.av_sunetI_over_netI"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Recorded [sum |su(netI)| / sum |netI|] for all measured reflections."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "av_sunetI_over_netI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns.limit_h_max a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_h_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_limit_h_max"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_h_max"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_h_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.limit_h_min a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_h_min"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_limit_h_min"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_h_min"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_h_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.limit_k_max a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_k_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_limit_k_max"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_k_max"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_k_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.limit_k_min a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_k_min"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_limit_k_min"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_k_min"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_k_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.limit_l_max a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_l_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_limit_l_max"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_l_max"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_l_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.limit_l_min a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_l_min"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_limit_l_min"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_l_min"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_l_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.limit_max a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_max"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_max"@en ;
    cif-:_definition.update "2023-01-06"@en ;
    cif-:_description.text """
    Maximum Miller indices of measured diffraction reflections."""@en ;
    cif-:_method.expression """
    With t as diffrn_reflns

    _diffrn_reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_max"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Assigned,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_diffrn_reflns.limit_min a owl:Class ;
    :prefLabel "_diffrn_reflns.limit_min"@en ;
    cif-:_definition.id "_diffrn_reflns.limit_min"@en ;
    cif-:_definition.update "2023-01-06"@en ;
    cif-:_description.text """
    Minimum Miller indices of measured diffraction reflections."""@en ;
    cif-:_method.expression """
    With t as diffrn_reflns

    _diffrn_reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "limit_min"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Assigned,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_diffrn_reflns.number a owl:Class ;
    :prefLabel "_diffrn_reflns.number"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_number"@en ;
    cif-:_definition.id "_diffrn_reflns.number"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Total number of measured intensities, excluding reflections that are
    classed as systematically absent arising from translational symmetry
    in the crystal unit cell."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_diffrn_reflns.point_measured_fraction_full a owl:Class ;
    :prefLabel "_diffrn_reflns.point_measured_fraction_full"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_point_group_measured_fraction_full"@en ;
    cif-:_definition.id "_diffrn_reflns.point_measured_fraction_full"@en ;
    cif-:_definition.update "2013-01-20"@en ;
    cif-:_description.text """
    Fraction of crystal point-group unique reflections (i.e.
    symmetry-independent in the crystal point group) measured
    out to the resolution given in _diffrn_reflns.resolution_full
    or _diffrn_reflns.theta_full. For space groups that do not
    contain a centre of symmetry the reflections h,k,l and
    -h,-k,-l are independent. This number should not be less
    than 0.95, since it represents the fraction of reflections
    measured in the part of the diffraction pattern that is
    essentially complete."""@en ;
    cif-:_enumeration.range "0.95:1.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "point_measured_fraction_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns.point_measured_fraction_max a owl:Class ;
    :prefLabel "_diffrn_reflns.point_measured_fraction_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_point_group_measured_fraction_max"@en ;
    cif-:_definition.id "_diffrn_reflns.point_measured_fraction_max"@en ;
    cif-:_definition.update "2013-01-20"@en ;
    cif-:_description.text """
    Fraction of crystal point-group unique reflections (i.e.
    symmetry-independent in the crystal point group) measured
    out to the resolution given in _diffrn_reflns.resolution_max
    or _diffrn_reflns.theta_max. For space groups that do not
    contain a centre of symmetry the reflections h,k,l and
    -h,-k,-l are independent."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "point_measured_fraction_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns.reduction_process a owl:Class ;
    :prefLabel "_diffrn_reflns.reduction_process"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_reduction_process"@en ;
    cif-:_definition.id "_diffrn_reflns.reduction_process"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    How intensities were reduced to structure-factor magnitudes."""@en ;
    cif-:_description_example.case "data averaged using Fisher test"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "reduction_process"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_reflns.resolution_full a owl:Class ;
    :prefLabel "_diffrn_reflns.resolution_full"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_resolution_full"@en ;
    cif-:_definition.id "_diffrn_reflns.resolution_full"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The resolution at which the measured reflection count is close
    to complete. The fraction of unique reflections measured out
    to this angle is given by _diffrn.measured_fraction_theta_full."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "resolution_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.resolution_max a owl:Class ;
    :prefLabel "_diffrn_reflns.resolution_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_resolution_max"@en ;
    cif-:_definition.id "_diffrn_reflns.resolution_max"@en ;
    cif-:_definition.update "2013-02-22"@en ;
    cif-:_description.text """
    Maximum resolution of the measured diffraction pattern.
    The fraction of unique reflections measured out to this angle
    is given by _diffrn.measured_fraction_theta_max."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "resolution_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.theta_full a owl:Class ;
    :prefLabel "_diffrn_reflns.theta_full"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_theta_full"@en ;
    cif-:_definition.id "_diffrn_reflns.theta_full"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Theta angle at which the count of measured reflections is almost
    complete. The fraction of unique reflections measured out to
    this angle is given by _diffrn.measured_fraction_theta_full."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "theta_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.theta_max a owl:Class ;
    :prefLabel "_diffrn_reflns.theta_max"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_theta_max"@en ;
    cif-:_definition.id "_diffrn_reflns.theta_max"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Maximum θ angle of the measured reflections."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "theta_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns.theta_min a owl:Class ;
    :prefLabel "_diffrn_reflns.theta_min"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_theta_min"@en ;
    cif-:_definition.id "_diffrn_reflns.theta_min"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Minimum θ angle of the measured reflections."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_reflns"@en ;
    cif-:_name.object_id "theta_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_class.av_R_eq a owl:Class ;
    :prefLabel "_diffrn_reflns_class.av_R_eq"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_class_av_R_eq"@en ;
    cif-:_definition.id "_diffrn_reflns_class.av_R_eq"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent
    reflections used to calculate the average intensity av(I).
    The av|del(I)| term is the average absolute difference
    between av(I) and the individual intensities."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "av_R_eq"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns_class.av_suI_over_I a owl:Class ;
    :prefLabel "_diffrn_reflns_class.av_suI_over_I"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_class_av_uI_over_I', '_diffrn_reflns_class.av_uI/I', '_diffrn_reflns_class_av_uI/I', '_diffrn_reflns_class.av_sgI/I', '_diffrn_reflns_class_av_sgI/I']"@en ;
    cif-:_definition.id "_diffrn_reflns_class.av_suI_over_I"@en ;
    cif-:_definition.update "2014-07-22"@en ;
    cif-:_description.text """
    Recorded [sum|su(net I)|/sum|net I|] in a reflection class."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "av_suI_over_I"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns_class.code a owl:Class ;
    :prefLabel "_diffrn_reflns_class.code"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_class_code"@en ;
    cif-:_definition.id "_diffrn_reflns_class.code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying a reflection class."""@en ;
    cif-:_description_example.case "m2"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_diffrn_reflns_class.d_res_high a owl:Class ;
    :prefLabel "_diffrn_reflns_class.d_res_high"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_class_d_res_high"@en ;
    cif-:_definition.id "_diffrn_reflns_class.d_res_high"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Highest resolution in reflection class i.e. smallest d value in class."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "d_res_high"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns_class.d_res_low a owl:Class ;
    :prefLabel "_diffrn_reflns_class.d_res_low"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_class_d_res_low"@en ;
    cif-:_definition.id "_diffrn_reflns_class.d_res_low"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Lowest resolution in reflection class i.e. largest d value in class."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "d_res_low"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_reflns_class.description a owl:Class ;
    :prefLabel "_diffrn_reflns_class.description"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_class_description"@en ;
    cif-:_definition.id "_diffrn_reflns_class.description"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of a reflection class."""@en ;
    cif-:_description_example.case "m=1 first order satellites"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_reflns_class.number a owl:Class ;
    :prefLabel "_diffrn_reflns_class.number"@en ;
    cif-:_alias.definition_id "_diffrn_reflns_class_number"@en ;
    cif-:_definition.id "_diffrn_reflns_class.number"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of measured intensities for a reflection class, excluding
    the systematic absences arising from centring translations."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_reflns_class"@en ;
    cif-:_name.object_id "number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_CLASS,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_diffrn_reflns_transf_matrix.11 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.11"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_11', '_diffrn_reflns.transf_matrix[1][1]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.11"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "11"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.12 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.12"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_12', '_diffrn_reflns.transf_matrix[1][2]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.12"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "12"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.13 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.13"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_13', '_diffrn_reflns.transf_matrix[1][3]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.13"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "13"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.21 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.21"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_21', '_diffrn_reflns.transf_matrix[2][1]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.21"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "21"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.22 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.22"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_22', '_diffrn_reflns.transf_matrix[2][2]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.22"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "22"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.23 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.23"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_23', '_diffrn_reflns.transf_matrix[2][3]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.23"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "23"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.31 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.31"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_31', '_diffrn_reflns.transf_matrix[3][1]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.31"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "31"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.32 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.32"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_32', '_diffrn_reflns.transf_matrix[3][2]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.32"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "32"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.33 a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.33"@en ;
    cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_33', '_diffrn_reflns.transf_matrix[3][3]']"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.33"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl."""@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "33"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_diffrn_reflns_transf_matrix.TIJ a owl:Class ;
    :prefLabel "_diffrn_reflns_transf_matrix.TIJ"@en ;
    cif-:_definition.id "_diffrn_reflns_transf_matrix.TIJ"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Elements of the matrix used to transform the diffraction reflection
    indices _diffrn_refln.hkl into the _refln.hkl indices.
                                 |11 12 13|
            (h k l) diffraction  |21 22 23|  =  (h' k' l')
                                 |31 32 33|"""@en ;
    cif-:_method.expression """
    With t as diffrn_reflns_transf_matrix

         _diffrn_reflns_transf_matrix.TIJ =  [[t.11, t.12, t.13],
                                              [t.21, t.22, t.23],
                                              [t.31, t.32, t.33]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ;
    cif-:_name.object_id "TIJ"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_diffrn_scale_group.I_net a owl:Class ;
    :prefLabel "_diffrn_scale_group.I_net"@en ;
    cif-:_alias.definition_id "_diffrn_scale_group_I_net"@en ;
    cif-:_definition.id "_diffrn_scale_group.I_net"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Scale for a specific measurement group of reflections. Is multiplied
    with the net intensity to place all intensities on a common scale."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_scale_group"@en ;
    cif-:_name.object_id "I_net"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_SCALE_GROUP,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_diffrn_scale_group.I_net_su a owl:Class ;
    :prefLabel "_diffrn_scale_group.I_net_su"@en ;
    cif-:_definition.id "_diffrn_scale_group.I_net_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_scale_group.I_net."""@en ;
    cif-:_name.category_id "diffrn_scale_group"@en ;
    cif-:_name.linked_item_id "_diffrn_scale_group.I_net"@en ;
    cif-:_name.object_id "I_net_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_SCALE_GROUP,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_scale_group.code a owl:Class ;
    :prefLabel "_diffrn_scale_group.code"@en ;
    cif-:_alias.definition_id "_diffrn_scale_group_code"@en ;
    cif-:_definition.id "_diffrn_scale_group.code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying a specific scale group of reflections (e.g. for
    multi-film or multi-crystal data). The code must match a
    _diffrn_refln.scale_group_code in the DIFFRN_REFLN list."""@en ;
    cif-:_description_example.case "['1', '2', '3', 's1', 'A', 'B', 'c1', 'c2', 'c3']"@en ;
    cif-:_name.category_id "diffrn_scale_group"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_SCALE_GROUP,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_diffrn_source.beamline a owl:Class ;
    :prefLabel "_diffrn_source.beamline"@en ;
    cif-:_definition.id "_diffrn_source.beamline"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The name of the beamline at the synchrotron or other
    large-scale experimental facility at which the experiment
    was conducted."""@en ;
    cif-:_description_example.case "I19"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "beamline"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_source.current a owl:Class ;
    :prefLabel "_diffrn_source.current"@en ;
    cif-:_alias.definition_id "_diffrn_source_current"@en ;
    cif-:_definition.id "_diffrn_source.current"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Generator current at which the radiation source device was operated."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "current"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "milliamperes"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_source.description a owl:Class ;
    :prefLabel "_diffrn_source.description"@en ;
    cif-:_alias.definition_id "['_diffrn_source', '_diffrn_radiation_source', '_diffrn_source.source']"@en ;
    cif-:_definition.id "_diffrn_source.description"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_definition_replaced.by "['_diffrn_source.device', '_diffrn_source.details']"@en ;
    cif-:_definition_replaced.id "['1', '2']"@en ;
    cif-:_description.text """
    The general class of the source of radiation. This is deprecated.
    Use _diffrn_source.device and _diffrn_source.details."""@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_source.details a owl:Class ;
    :prefLabel "_diffrn_source.details"@en ;
    cif-:_alias.definition_id "_diffrn_source_details"@en ;
    cif-:_definition.id "_diffrn_source.details"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    A description of special aspects of the source not covered by
    other data items."""@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_source.device a owl:Class ;
    :prefLabel "_diffrn_source.device"@en ;
    cif-:_definition.id "_diffrn_source.device"@en ;
    cif-:_definition.update "2018-02-26"@en ;
    cif-:_description.text """
    Enumerated code for the device providing the source of radiation."""@en ;
    cif-:_enumeration_set.detail "['Sealed X-ray tube.', 'Nuclear reactor.', 'Spallation source.', 'Electron microscope.', 'Rotating-anode X-ray tube.', 'Synchrotron.']"@en ;
    cif-:_enumeration_set.state "['tube', 'nuclear', 'spallation', 'elect-micro', 'rot_anode', 'synch']"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "device"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_diffrn_source.facility a owl:Class ;
    :prefLabel "_diffrn_source.facility"@en ;
    cif-:_definition.id "_diffrn_source.facility"@en ;
    cif-:_definition.update "2020-09-18"@en ;
    cif-:_description.text """
    The name of the synchrotron or other large-scale
    experimental facility at which the experiment was
    conducted. Names should conform to the spelling and
    format used in the 'Light Sources of the World' listing
    of lightsources.org
    (https://lightsources.org/lightsources-of-the-world/)"""@en ;
    cif-:_description_example.case "Diamond Light Source"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "facility"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_source.make a owl:Class ;
    :prefLabel "_diffrn_source.make"@en ;
    cif-:_alias.definition_id "['_diffrn_source_make', '_diffrn_source.type', '_diffrn_source_type']"@en ;
    cif-:_definition.id "_diffrn_source.make"@en ;
    cif-:_definition.update "2021-07-26"@en ;
    cif-:_description.text """
    Description of the make, model or name of the source device.
    Large scale facilities should use _diffrn_source.facility and
    _diffrn_source.beamline to identify the source of radiation."""@en ;
    cif-:_description_example.case "Rigaku RU2012-05-07"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "make"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_source.power a owl:Class ;
    :prefLabel "_diffrn_source.power"@en ;
    cif-:_alias.definition_id "_diffrn_source_power"@en ;
    cif-:_definition.id "_diffrn_source.power"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Generator power at which the radiation source device was operated."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "power"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "kilowatts"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_source.size a owl:Class ;
    :prefLabel "_diffrn_source.size"@en ;
    cif-:_alias.definition_id "_diffrn_source_size"@en ;
    cif-:_definition.id "_diffrn_source.size"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the collimated source beam as viewed from the sample."""@en ;
    cif-:_description_example.case "['8 mm x 0.4 mm fine-focus', 'broad focus']"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "size"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_diffrn_source.take_off_angle a owl:Class ;
    :prefLabel "_diffrn_source.take_off_angle"@en ;
    cif-:_alias.definition_id "['_diffrn_source_take-off_angle', '_diffrn_source.take-off_angle']"@en ;
    cif-:_definition.id "_diffrn_source.take_off_angle"@en ;
    cif-:_definition.update "2013-02-22"@en ;
    cif-:_description.text """
    The complement of the angle in degrees between the normal
    to the surface of the X-ray tube target and the primary
    X-ray beam for beams generated by traditional X-ray tubes."""@en ;
    cif-:_enumeration.range "0.0:90.0"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "take_off_angle"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_source.target a owl:Class ;
    :prefLabel "_diffrn_source.target"@en ;
    cif-:_alias.definition_id "_diffrn_source_target"@en ;
    cif-:_definition.id "_diffrn_source.target"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Chemical element symbol for the radiation source target (usually
    the anode). This can be used also for spallation sources."""@en ;
    cif-:_enumeration_set.detail "['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']"@en ;
    cif-:_enumeration_set.state "['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "target"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_diffrn_source.voltage a owl:Class ;
    :prefLabel "_diffrn_source.voltage"@en ;
    cif-:_alias.definition_id "_diffrn_source_voltage"@en ;
    cif-:_definition.id "_diffrn_source.voltage"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Generator voltage at which the radiation source device was operated."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_source"@en ;
    cif-:_name.object_id "voltage"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "kilovolts"@en ;
    rdfs:subClassOf :DIFFRN_SOURCE,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_standard_refln.code a owl:Class ;
    :prefLabel "_diffrn_standard_refln.code"@en ;
    cif-:_alias.definition_id "['_diffrn_standard_refln_code', '_diffrn_standard_refln.diffrn_id']"@en ;
    cif-:_definition.id "_diffrn_standard_refln.code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying a standard reflection used to monitor source
    intensity variations or crystal degradation or movement during
    data collection."""@en ;
    cif-:_description_example.case "s1"@en ;
    cif-:_name.category_id "diffrn_standard_refln"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DIFFRN_STANDARD_REFLN,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_diffrn_standard_refln.hkl a owl:Class ;
    :prefLabel "_diffrn_standard_refln.hkl"@en ;
    cif-:_definition.id "_diffrn_standard_refln.hkl"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Miller indices of a standard reflection."""@en ;
    cif-:_method.expression """
    With d as diffrn_standard_refln

     _diffrn_standard_refln.hkl =  [d.index_h, d.index_h, d.index_l]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "diffrn_standard_refln"@en ;
    cif-:_name.object_id "hkl"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARD_REFLN,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_diffrn_standard_refln.index_h a owl:Class ;
    :prefLabel "_diffrn_standard_refln.index_h"@en ;
    cif-:_alias.definition_id "_diffrn_standard_refln_index_h"@en ;
    cif-:_definition.id "_diffrn_standard_refln.index_h"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_standard_refln"@en ;
    cif-:_name.object_id "index_h"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARD_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_standard_refln.index_k a owl:Class ;
    :prefLabel "_diffrn_standard_refln.index_k"@en ;
    cif-:_alias.definition_id "_diffrn_standard_refln_index_k"@en ;
    cif-:_definition.id "_diffrn_standard_refln.index_k"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_standard_refln"@en ;
    cif-:_name.object_id "index_k"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARD_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_standard_refln.index_l a owl:Class ;
    :prefLabel "_diffrn_standard_refln.index_l"@en ;
    cif-:_alias.definition_id "_diffrn_standard_refln_index_l"@en ;
    cif-:_definition.id "_diffrn_standard_refln.index_l"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "diffrn_standard_refln"@en ;
    cif-:_name.object_id "index_l"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARD_REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_diffrn_standards.decay_percent a owl:Class ;
    :prefLabel "_diffrn_standards.decay_percent"@en ;
    cif-:_alias.definition_id "['_diffrn_standards_decay_%', '_diffrn_standards.decay_%', '_diffrn_standards_decay_percent']"@en ;
    cif-:_definition.id "_diffrn_standards.decay_percent"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The percentage decrease in the mean of the intensities for the
    standard reflections at the start to the finish of the measurement
    process. This value affords a measure of the overall decay in
    crystal quality during measurement. Negative values only occur in
    exceptional instances where the final intensities are greater than
    the initial ones. If no measurable decay has occurred, the
    standard uncertainty should be quoted to indicate the maximum
    possible value the decay might have. A range of 3 standard
    uncertainties is considered possible. Thus 0.0(1) would indicate
    a decay of less than 0.3% or an enhancement of less than 0.3%."""@en ;
    cif-:_description_example.case "['0.5(1)', '-1(1)', '0.0(2)']"@en ;
    cif-:_description_example.detail "['Represents a decay between 0.2% and 0.8%.', 'Change in standards between 2% decay and 4% rise.', 'Change in standards between 0.6% decay and 0.6% rise.']"@en ;
    cif-:_enumeration.range ":100.0"@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.object_id "decay_percent"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_diffrn_standards.decay_percent_su a owl:Class ;
    :prefLabel "_diffrn_standards.decay_percent_su"@en ;
    cif-:_definition.id "_diffrn_standards.decay_percent_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_standards.decay_percent."""@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.linked_item_id "_diffrn_standards.decay_percent"@en ;
    cif-:_name.object_id "decay_percent_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_diffrn_standards.interval_count a owl:Class ;
    :prefLabel "_diffrn_standards.interval_count"@en ;
    cif-:_alias.definition_id "_diffrn_standards_interval_count"@en ;
    cif-:_definition.id "_diffrn_standards.interval_count"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    Reflection count between the standard reflection measurements."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.object_id "interval_count"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_diffrn_standards.interval_time a owl:Class ;
    :prefLabel "_diffrn_standards.interval_time"@en ;
    cif-:_alias.definition_id "_diffrn_standards_interval_time"@en ;
    cif-:_definition.id "_diffrn_standards.interval_time"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    Time between the standard reflection measurements."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.object_id "interval_time"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "minutes"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_diffrn_standards.number a owl:Class ;
    :prefLabel "_diffrn_standards.number"@en ;
    cif-:_alias.definition_id "_diffrn_standards_number"@en ;
    cif-:_definition.id "_diffrn_standards.number"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    Number of unique standard reflections used in measurements."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.object_id "number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_diffrn_standards.scale_su_average a owl:Class ;
    :prefLabel "_diffrn_standards.scale_su_average"@en ;
    cif-:_alias.definition_id "['_diffrn_standards_scale_sigma', '_diffrn_standards.scale_sigma', '_diffrn_standards.scale_u', '_diffrn_standards_scale_u']"@en ;
    cif-:_definition.id "_diffrn_standards.scale_su_average"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    The average standard uncertainty of the individual standard scales
    applied to the intensity data."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.object_id "scale_su_average"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_diffrn_standards.scale_su_average_su a owl:Class ;
    :prefLabel "_diffrn_standards.scale_su_average_su"@en ;
    cif-:_definition.id "_diffrn_standards.scale_su_average_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _diffrn_standards.scale_su_average."""@en ;
    cif-:_name.category_id "diffrn_standards"@en ;
    cif-:_name.linked_item_id "_diffrn_standards.scale_su_average"@en ;
    cif-:_name.object_id "scale_su_average_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_display_colour.RGB a owl:Class ;
    :prefLabel "_display_colour.RGB"@en ;
    cif-:_definition.id "_display_colour.RGB"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The red-green-blue intensities, bases 256, for each colour code."""@en ;
    cif-:_method.expression """
    With c  as  display_colour

               _display_colour.RGB  =  [ c.red, c.green, c.blue ]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "display_colour"@en ;
    cif-:_name.object_id "RGB"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DISPLAY_COLOUR,
        cif-:Derived,
        cif-:Integer,
        cif-:List,
        cif-:Number .

:_display_colour.blue a owl:Class ;
    :prefLabel "_display_colour.blue"@en ;
    cif-:_definition.id "_display_colour.blue"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RGB
     display colour code."""@en ;
    cif-:_enumeration.range "0:255"@en ;
    cif-:_name.category_id "display_colour"@en ;
    cif-:_name.object_id "blue"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DISPLAY_COLOUR,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_display_colour.green a owl:Class ;
    :prefLabel "_display_colour.green"@en ;
    cif-:_definition.id "_display_colour.green"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RGB
     display colour code."""@en ;
    cif-:_enumeration.range "0:255"@en ;
    cif-:_name.category_id "display_colour"@en ;
    cif-:_name.object_id "green"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DISPLAY_COLOUR,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_display_colour.hue a owl:Class ;
    :prefLabel "_display_colour.hue"@en ;
    cif-:_definition.id "_display_colour.hue"@en ;
    cif-:_definition.update "2023-02-06"@en ;
    cif-:_description.text """
    Colour hue as an enumerated code."""@en ;
    cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[   .,   .,   . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ;
    cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ;
    cif-:_name.category_id "display_colour"@en ;
    cif-:_name.object_id "hue"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :DISPLAY_COLOUR,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_display_colour.red a owl:Class ;
    :prefLabel "_display_colour.red"@en ;
    cif-:_definition.id "_display_colour.red"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RGB
     display colour code."""@en ;
    cif-:_enumeration.range "0:255"@en ;
    cif-:_name.category_id "display_colour"@en ;
    cif-:_name.object_id "red"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :DISPLAY_COLOUR,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_exptl.crystals_number a owl:Class ;
    :prefLabel "_exptl.crystals_number"@en ;
    cif-:_alias.definition_id "_exptl_crystals_number"@en ;
    cif-:_definition.id "_exptl.crystals_number"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Total number of crystals used in the measurement of intensities."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.object_id "crystals_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_exptl.method a owl:Class ;
    :prefLabel "_exptl.method"@en ;
    cif-:_definition.id "_exptl.method"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    The method used in the experiment."""@en ;
    cif-:_description_example.case "['single-crystal x-ray diffraction', 'single-crystal neutron diffraction', 'single-crystal electron diffraction', 'fiber x-ray diffraction', 'fiber neutron diffraction', 'fiber electron diffraction', 'single-crystal joint x-ray and neutron diffraction', 'single-crystal joint x-ray and electron diffraction', 'solution nmr', 'solid-state nmr', 'theoretical model', 'other']"@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.object_id "method"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl.method_details a owl:Class ;
    :prefLabel "_exptl.method_details"@en ;
    cif-:_definition.id "_exptl.method_details"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    A description of special aspects of the experimental method."""@en ;
    cif-:_description_example.case "['29 structures', 'minimized average structure']"@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.object_id "method_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl.special_details a owl:Class ;
    :prefLabel "_exptl.special_details"@en ;
    cif-:_alias.definition_id "['_exptl_special_details', '_exptl.details']"@en ;
    cif-:_definition.id "_exptl.special_details"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Details of the experiment prior to intensity measurement.
    See also _exptl_crystal.preparation"""@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl.transmission_factor_max a owl:Class ;
    :prefLabel "_exptl.transmission_factor_max"@en ;
    cif-:_alias.definition_id "_exptl_transmission_factor_max"@en ;
    cif-:_definition.id "_exptl.transmission_factor_max"@en ;
    cif-:_definition.update "2013-04-11"@en ;
    cif-:_description.text """
    The calculated maximum value of the transmission factor for
    the specimen. Its value does not include the effects of
    absorption in the specimen mount. The presence of this
    item does not imply that the structure factors have been
    corrected for absorption. For the applied correction see
    _exptl_absorpt.correction_T_max."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.object_id "transmission_factor_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_exptl.transmission_factor_max_su a owl:Class ;
    :prefLabel "_exptl.transmission_factor_max_su"@en ;
    cif-:_definition.id "_exptl.transmission_factor_max_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl.transmission_factor_max."""@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.linked_item_id "_exptl.transmission_factor_max"@en ;
    cif-:_name.object_id "transmission_factor_max_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl.transmission_factor_min a owl:Class ;
    :prefLabel "_exptl.transmission_factor_min"@en ;
    cif-:_alias.definition_id "_exptl_transmission_factor_min"@en ;
    cif-:_definition.id "_exptl.transmission_factor_min"@en ;
    cif-:_definition.update "2013-04-11"@en ;
    cif-:_description.text """
    The calculated minimum value of the transmission factor for
    the specimen. Its value does not include the effects of
    absorption in the specimen mount. The presence of this
    item does not imply that the structure factors have been
    corrected for absorption. For the applied correction see
    _exptl_absorpt.correction_T_min."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.object_id "transmission_factor_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_exptl.transmission_factor_min_su a owl:Class ;
    :prefLabel "_exptl.transmission_factor_min_su"@en ;
    cif-:_definition.id "_exptl.transmission_factor_min_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl.transmission_factor_min."""@en ;
    cif-:_name.category_id "exptl"@en ;
    cif-:_name.linked_item_id "_exptl.transmission_factor_min"@en ;
    cif-:_name.object_id "transmission_factor_min_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_absorpt.coefficient_mu a owl:Class ;
    :prefLabel "_exptl_absorpt.coefficient_mu"@en ;
    cif-:_alias.definition_id "['_exptl_absorpt_coefficient_mu', '_exptl.absorpt_coefficient_mu']"@en ;
    cif-:_definition.id "_exptl_absorpt.coefficient_mu"@en ;
    cif-:_definition.update "2023-06-25"@en ;
    cif-:_description.text """
    Linear absorption coefficient, μ, calculated from the atomic content of
    the cell, the density and the radiation wavelength."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.object_id "coefficient_mu"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_millimetres"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_exptl_absorpt.coefficient_mu_su a owl:Class ;
    :prefLabel "_exptl_absorpt.coefficient_mu_su"@en ;
    cif-:_definition.id "_exptl_absorpt.coefficient_mu_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_absorpt.coefficient_mu."""@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.linked_item_id "_exptl_absorpt.coefficient_mu"@en ;
    cif-:_name.object_id "coefficient_mu_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "reciprocal_millimetres"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_absorpt.correction_T_max a owl:Class ;
    :prefLabel "_exptl_absorpt.correction_T_max"@en ;
    cif-:_alias.definition_id "['_exptl_absorpt_correction_T_max', '_exptl.absorpt_correction_T_max']"@en ;
    cif-:_definition.id "_exptl_absorpt.correction_T_max"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Maximum transmission factor for the crystal and radiation applied
    to the measured intensities, it includes the correction for
    absorption by the specimen mount and diffractometer as well
    as by the specimen itself. These values give the transmission (T)
    factor by which measured intensities have been REDUCED due to
    absorption. Sometimes referred to as absorption correction A or
    1/A* (see "Crystal Structure Analysis for Chemists and Biologists"
    by J.P. Glusker et al., Wiley)"""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.object_id "correction_T_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_absorpt.correction_T_min a owl:Class ;
    :prefLabel "_exptl_absorpt.correction_T_min"@en ;
    cif-:_alias.definition_id "['_exptl_absorpt_correction_T_min', '_exptl.absorpt_correction_T_min']"@en ;
    cif-:_definition.id "_exptl_absorpt.correction_T_min"@en ;
    cif-:_definition.update "2021-08-15"@en ;
    cif-:_description.text """
    Minimum transmission factor for the crystal and radiation applied
    to the measured intensities, it includes the correction for
    absorption by the specimen mount and diffractometer as well
    as by the specimen itself. These values give the transmission (T)
    factor by which measured intensities have been REDUCED due to
    absorption. Sometimes referred to as absorption correction A or
    1/A* (see "Crystal Structure Analysis for Chemists and Biologists"
    by J.P. Glusker et al., Wiley)"""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.object_id "correction_T_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_absorpt.correction_type a owl:Class ;
    :prefLabel "_exptl_absorpt.correction_type"@en ;
    cif-:_alias.definition_id "['_exptl_absorpt_correction_type', '_exptl.absorpt_correction_type']"@en ;
    cif-:_definition.id "_exptl_absorpt.correction_type"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Code identifying the absorption correction type and method.
    The 'empirical' approach should NOT be used if more detailed
    information on the crystal shape is available."""@en ;
    cif-:_enumeration_set.detail "['Analytical from crystal shape.', 'Cylindrical.', 'Empirical from intensities.', 'Gaussian from crystal shape.', 'Integration from crystal shape.', 'Symmetry-related measurements.', 'No absorption correction applied.', 'Numerical from crystal shape.', 'Psi-scan corrections.', 'Refined from delta-F.', 'Spherical.']"@en ;
    cif-:_enumeration_set.state "['analytical', 'cylinder', 'empirical', 'gaussian', 'integration', 'multi-scan', 'none', 'numerical', 'psi-scan', 'refdelf', 'sphere']"@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.object_id "correction_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_exptl_absorpt.process_details a owl:Class ;
    :prefLabel "_exptl_absorpt.process_details"@en ;
    cif-:_alias.definition_id "['_exptl_absorpt_process_details', '_exptl.absorpt_process_details']"@en ;
    cif-:_definition.id "_exptl_absorpt.process_details"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Description of the absorption correction process applied to the
    measured intensities. A literature reference should be supplied
    for psi-scan or multi-scan techniques."""@en ;
    cif-:_description_example.case "['Tompa analytical', 'MolEN (Fair, 1990)', '(North, Phillips & Mathews, 1968)']"@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.object_id "process_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_absorpt.special_details a owl:Class ;
    :prefLabel "_exptl_absorpt.special_details"@en ;
    cif-:_alias.definition_id "_exptl_absorpt_special_details"@en ;
    cif-:_definition.id "_exptl_absorpt.special_details"@en ;
    cif-:_definition.update "2022-12-03"@en ;
    cif-:_description.text """
    Details of the absorption correction process applied to the
    measured intensities that cannot otherwise be given using
    other data items from the EXPTL_ABSORPT category."""@en ;
    cif-:_description_example.case "['\\n         X-ray beam inhomogeneity and goniometer imperfection account for much\\n         of the difference between estimated values of Tmin and Tmax and the\\n         _exptl_absorpt_correction_ values.', '\\n         Neutron linear absorption coefficient is wavelength dependent. The\\n         value of 0.2216 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the\\n         sample absorption coefficient for a neutron wavelength at 1.0 Å.']"@en ;
    cif-:_description_example.detail "['\\n         Text modified from:\\n         Petty, Anthony J. et al. Computationally aided design of a high-\\n         performance organic semiconductor: the development of a universal\\n         crystal engineering core. Chemical Science, 2019\\n         https://doi.org/10.1039/C9SC02930C\\n         COD 1552381', '\\n         Text modified from:\\n         Lengyel, Jeff et al. Antiferroelectric Phase Transition in a\\n         Proton-Transfer Salt of Squaric Acid and 2,3-Dimethylpyrazine.\\n         Journal of the American Chemical Society, 2019, 141, 16279-16287\\n         https://doi.org/10.1021/jacs.9b04473\\n         COD 4127699']"@en ;
    cif-:_name.category_id "exptl_absorpt"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_ABSORPT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.F_000 a owl:Class ;
    :prefLabel "_exptl_crystal.F_000"@en ;
    cif-:_alias.definition_id "_exptl_crystal_F_000"@en ;
    cif-:_definition.id "_exptl_crystal.F_000"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Number of electrons in the crystal unit cell contributing to F(000).
    It may contain dispersion contributions, and is calculated as

         F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^

         f~r~   = real part of the scattering factors at θ = 0
         f~i~   = imaginary part of the scattering factors at θ = 0

                 the sum is taken over each atom in the unit cell

    For X-rays, non-dispersive F(000) is a positive number and counts
    the effective number of electrons in the unit cell; for neutrons,
    non-dispersive F(000) (which may be negative) counts the total
    nuclear scattering power in the unit cell. See
       https://dictionary.iucr.org/F(000)"""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "F_000"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.colour a owl:Class ;
    :prefLabel "_exptl_crystal.colour"@en ;
    cif-:_alias.definition_id "_exptl_crystal_colour"@en ;
    cif-:_definition.id "_exptl_crystal.colour"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Colour description of the crystal.

    Data items from EXPTL_CRYSTAL_APPEARANCE category should be used in
    preference to this item when possible."""@en ;
    cif-:_description_example.case "['translucent pale green', 'dark yellow', 'metallic blue', 'red', 'colourless', 'dichroic dark purple/pale blue']"@en ;
    cif-:_method.expression """
    default_value = ""
    With c as exptl_crystal_appearance {
        if (not Is_missing(c.general))
            default_value = c.general
        if (not Is_missing(c.intensity)) {
            if (len(default_value) > 0) default_value = default_value + " "
            default_value = default_value + c.intensity
        }
        if (not Is_missing(c.hue)) {
            if (len(default_value) > 0) default_value = default_value + " "
            default_value = default_value + c.hue
        }
    }

    if (len(default_value) > 0)
        _enumeration.default = default_value"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "colour"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.density_diffrn a owl:Class ;
    :prefLabel "_exptl_crystal.density_diffrn"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_diffrn"@en ;
    cif-:_definition.id "_exptl_crystal.density_diffrn"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Crystal density calculated from crystal unit cell and atomic content."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_diffrn"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "megagrams_per_metre_cubed"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_exptl_crystal.density_diffrn_su a owl:Class ;
    :prefLabel "_exptl_crystal.density_diffrn_su"@en ;
    cif-:_definition.id "_exptl_crystal.density_diffrn_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal.density_diffrn."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.density_diffrn"@en ;
    cif-:_name.object_id "density_diffrn_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "megagrams_per_metre_cubed"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.density_meas a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_meas"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Crystal density measured using standard chemical and physical methods."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "megagrams_per_metre_cubed"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.density_meas_gt a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_gt"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_meas_gt"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_gt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    The value above which the density measured using standard
    chemical and physical methods lies. This item is used only
    when _exptl_crystal.density_meas cannot be employed. It is
    intended for use in reporting information in databases and
    archives which would be misleading if reported otherwise."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_meas_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "megagrams_per_metre_cubed"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.density_meas_lt a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_lt"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_meas_lt"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_lt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    The value below which the density measured using standard
    chemical and physical methods lies. This item is used only
    when _exptl_crystal.density_meas cannot be employed. It is
    intended for use in reporting information in databases and
    archives which would be misleading if reported otherwise."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_meas_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "megagrams_per_metre_cubed"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.density_meas_su a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_su"@en ;
    cif-:_alias.definition_id "['_exptl_crystal_density_meas_su', '_exptl_crystal.density_meas_esd']"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the crystal density measured
    using standard chemical and physical methods."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.density_meas"@en ;
    cif-:_name.object_id "density_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "megagrams_per_metre_cubed"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.density_meas_temp a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_temp"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_meas_temp"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_temp"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Temperature at which _exptl_crystal.density_meas was determined."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_meas_temp"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.density_meas_temp_gt a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_temp_gt"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_meas_temp_gt"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_temp_gt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    Temperature above which the measured density was determined.
    This item is used only when _exptl_crystal.density_meas_temp
    cannot be employed. It is intended for use in reporting values
    from databases which would be misleading if reported otherwise."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_meas_temp_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.density_meas_temp_lt a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_temp_lt"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_meas_temp_lt"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_temp_lt"@en ;
    cif-:_definition.update "2021-11-09"@en ;
    cif-:_description.text """
    Temperature below which the measured density was determined.
    This item is used only when _exptl_crystal.density_meas_temp
    cannot be employed. It is intended for use in reporting values
    from databases which would be misleading if reported otherwise."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_meas_temp_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.density_meas_temp_su a owl:Class ;
    :prefLabel "_exptl_crystal.density_meas_temp_su"@en ;
    cif-:_alias.definition_id "['_exptl_crystal_density_meas_temp_su', '_exptl_crystal.density_meas_temp_esd']"@en ;
    cif-:_definition.id "_exptl_crystal.density_meas_temp_su"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Standard uncertainty of the temperature at
    which _exptl_crystal.density_meas was determined."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.density_meas_temp"@en ;
    cif-:_name.object_id "density_meas_temp_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "kelvins"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.density_method a owl:Class ;
    :prefLabel "_exptl_crystal.density_method"@en ;
    cif-:_alias.definition_id "_exptl_crystal_density_method"@en ;
    cif-:_definition.id "_exptl_crystal.density_method"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Description of method used to measure _exptl_crystal.density_meas."""@en ;
    cif-:_description_example.case "flotation in aqueous KI"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "density_method"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.description a owl:Class ;
    :prefLabel "_exptl_crystal.description"@en ;
    cif-:_alias.definition_id "_exptl_crystal_description"@en ;
    cif-:_definition.id "_exptl_crystal.description"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    Description of the quality and habit of the crystal. The crystal
    dimensions should be provided using the exptl_crystal.size_* data items."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.id a owl:Class ;
    :prefLabel "_exptl_crystal.id"@en ;
    cif-:_alias.definition_id "_exptl_crystal_id"@en ;
    cif-:_definition.id "_exptl_crystal.id"@en ;
    cif-:_definition.update "2022-05-09"@en ;
    cif-:_description.text """
    Code identifying a crystal."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_exptl_crystal.preparation a owl:Class ;
    :prefLabel "_exptl_crystal.preparation"@en ;
    cif-:_alias.definition_id "_exptl_crystal_preparation"@en ;
    cif-:_definition.id "_exptl_crystal.preparation"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Details of crystal growth and preparation of the crystals
    (e.g. mounting) prior to the intensity measurements."""@en ;
    cif-:_description_example.case "mounted in an argon-filled quartz capillary"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "preparation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.pressure_history a owl:Class ;
    :prefLabel "_exptl_crystal.pressure_history"@en ;
    cif-:_alias.definition_id "_exptl_crystal_pressure_history"@en ;
    cif-:_definition.id "_exptl_crystal.pressure_history"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Details concerning the pressure history of the crystals."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "pressure_history"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.recrystallization_method a owl:Class ;
    :prefLabel "_exptl_crystal.recrystallization_method"@en ;
    cif-:_alias.definition_id "_exptl_crystal_recrystallization_method"@en ;
    cif-:_definition.id "_exptl_crystal.recrystallization_method"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Method used to recrystallize the sample. Sufficient details should
    be given for the procedure to be repeated. Temperatures, solvents,
    flux or carrier gases with concentrations or pressures and ambient
    atmosphere details should be given."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "recrystallization_method"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal.size_length a owl:Class ;
    :prefLabel "_exptl_crystal.size_length"@en ;
    cif-:_alias.definition_id "_exptl_crystal_size_length"@en ;
    cif-:_definition.id "_exptl_crystal.size_length"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The length of needle/cylindrical crystals."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "size_length"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.size_length_su a owl:Class ;
    :prefLabel "_exptl_crystal.size_length_su"@en ;
    cif-:_definition.id "_exptl_crystal.size_length_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal.size_length."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.size_length"@en ;
    cif-:_name.object_id "size_length_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.size_max a owl:Class ;
    :prefLabel "_exptl_crystal.size_max"@en ;
    cif-:_alias.definition_id "_exptl_crystal_size_max"@en ;
    cif-:_definition.id "_exptl_crystal.size_max"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The maximum dimension of a crystal."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "size_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.size_max_su a owl:Class ;
    :prefLabel "_exptl_crystal.size_max_su"@en ;
    cif-:_definition.id "_exptl_crystal.size_max_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal.size_max."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.size_max"@en ;
    cif-:_name.object_id "size_max_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.size_mid a owl:Class ;
    :prefLabel "_exptl_crystal.size_mid"@en ;
    cif-:_alias.definition_id "_exptl_crystal_size_mid"@en ;
    cif-:_definition.id "_exptl_crystal.size_mid"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    The medial dimension of a crystal."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "size_mid"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.size_mid_su a owl:Class ;
    :prefLabel "_exptl_crystal.size_mid_su"@en ;
    cif-:_definition.id "_exptl_crystal.size_mid_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal.size_mid."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.size_mid"@en ;
    cif-:_name.object_id "size_mid_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.size_min a owl:Class ;
    :prefLabel "_exptl_crystal.size_min"@en ;
    cif-:_alias.definition_id "_exptl_crystal_size_min"@en ;
    cif-:_definition.id "_exptl_crystal.size_min"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The minimum dimension of a crystal."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "size_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.size_min_su a owl:Class ;
    :prefLabel "_exptl_crystal.size_min_su"@en ;
    cif-:_definition.id "_exptl_crystal.size_min_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal.size_min."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.size_min"@en ;
    cif-:_name.object_id "size_min_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.size_rad a owl:Class ;
    :prefLabel "_exptl_crystal.size_rad"@en ;
    cif-:_alias.definition_id "_exptl_crystal_size_rad"@en ;
    cif-:_definition.id "_exptl_crystal.size_rad"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The radius of a spherical or cylindrical crystal."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "size_rad"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal.size_rad_su a owl:Class ;
    :prefLabel "_exptl_crystal.size_rad_su"@en ;
    cif-:_definition.id "_exptl_crystal.size_rad_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal.size_rad."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.linked_item_id "_exptl_crystal.size_rad"@en ;
    cif-:_name.object_id "size_rad_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal.thermal_history a owl:Class ;
    :prefLabel "_exptl_crystal.thermal_history"@en ;
    cif-:_alias.definition_id "_exptl_crystal_thermal_history"@en ;
    cif-:_definition.id "_exptl_crystal.thermal_history"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Details concerning the thermal history of the crystals."""@en ;
    cif-:_name.category_id "exptl_crystal"@en ;
    cif-:_name.object_id "thermal_history"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_exptl_crystal_appearance.general a owl:Class ;
    :prefLabel "_exptl_crystal_appearance.general"@en ;
    cif-:_alias.definition_id "['_exptl_crystal_colour_lustre', '_exptl_crystal.colour_lustre']"@en ;
    cif-:_definition.id "_exptl_crystal_appearance.general"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Appearance of the crystal as prescribed state codes. Note that 'dull'
    and 'clear' should no longer be used."""@en ;
    cif-:_enumeration_set.state "['metallic', 'lustrous', 'transparent', 'translucent', 'opaque', 'dull', 'clear', '.']"@en ;
    cif-:_name.category_id "exptl_crystal_appearance"@en ;
    cif-:_name.object_id "general"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_APPEARANCE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_exptl_crystal_appearance.hue a owl:Class ;
    :prefLabel "_exptl_crystal_appearance.hue"@en ;
    cif-:_alias.definition_id "['_exptl_crystal_colour_primary', '_exptl_crystal.colour_primary']"@en ;
    cif-:_definition.id "_exptl_crystal_appearance.hue"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Colour hue of the crystals as prescribed state codes."""@en ;
    cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[   .,   .,   . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ;
    cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ;
    cif-:_name.category_id "exptl_crystal_appearance"@en ;
    cif-:_name.object_id "hue"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_APPEARANCE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_exptl_crystal_appearance.intensity a owl:Class ;
    :prefLabel "_exptl_crystal_appearance.intensity"@en ;
    cif-:_alias.definition_id "['_exptl_crystal_colour_modifier', '_exptl_crystal.colour_modifier']"@en ;
    cif-:_definition.id "_exptl_crystal_appearance.intensity"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Colour intensity of the crystal as prescribed state codes."""@en ;
    cif-:_enumeration_set.state "['dark', 'light', 'intense', 'pale', 'whitish', 'blackish', 'greyish', 'grayish', 'brownish', 'reddish', 'pinkish', 'orangish', 'yellowish', 'greenish', 'bluish', '.']"@en ;
    cif-:_name.category_id "exptl_crystal_appearance"@en ;
    cif-:_name.object_id "intensity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_APPEARANCE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_exptl_crystal_face.diffr_chi a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_chi"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_diffr_chi"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_chi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
    Diffractometer angle setting when the perpendicular to the specified
    crystal face is aligned along a specified direction (e.g. the
    bisector of the incident and reflected beams in an optical goniometer."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "diffr_chi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.diffr_chi_su a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_chi_su"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_chi_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal_face.diffr_chi."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.linked_item_id "_exptl_crystal_face.diffr_chi"@en ;
    cif-:_name.object_id "diffr_chi_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal_face.diffr_kappa a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_kappa"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_diffr_kappa"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_kappa"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
    Diffractometer angle setting when the perpendicular to the specified
    crystal face is aligned along a specified direction (e.g. the
    bisector of the incident and reflected beams in an optical goniometer."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "diffr_kappa"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.diffr_kappa_su a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_kappa_su"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_kappa_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal_face.diffr_kappa."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.linked_item_id "_exptl_crystal_face.diffr_kappa"@en ;
    cif-:_name.object_id "diffr_kappa_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal_face.diffr_phi a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_phi"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_diffr_phi"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_phi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
    Diffractometer angle setting when the perpendicular to the specified
    crystal face is aligned along a specified direction (e.g. the
    bisector of the incident and reflected beams in an optical goniometer."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "diffr_phi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.diffr_phi_su a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_phi_su"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_phi_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal_face.diffr_phi."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.linked_item_id "_exptl_crystal_face.diffr_phi"@en ;
    cif-:_name.object_id "diffr_phi_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal_face.diffr_psi a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_psi"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_diffr_psi"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_psi"@en ;
    cif-:_definition.update "2013-04-15"@en ;
    cif-:_description.text """
    Diffractometer angle setting when the perpendicular to the specified
    crystal face is aligned along a specified direction (e.g. the
    bisector of the incident and reflected beams in an optical goniometer."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "diffr_psi"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.diffr_psi_su a owl:Class ;
    :prefLabel "_exptl_crystal_face.diffr_psi_su"@en ;
    cif-:_definition.id "_exptl_crystal_face.diffr_psi_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal_face.diffr_psi."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.linked_item_id "_exptl_crystal_face.diffr_psi"@en ;
    cif-:_name.object_id "diffr_psi_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_exptl_crystal_face.hkl a owl:Class ;
    :prefLabel "_exptl_crystal_face.hkl"@en ;
    cif-:_definition.id "_exptl_crystal_face.hkl"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Miller indices of the crystal face."""@en ;
    cif-:_method.expression """
    With f as exptl_crystal_face

     _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "hkl"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_exptl_crystal_face.index_h a owl:Class ;
    :prefLabel "_exptl_crystal_face.index_h"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_index_h"@en ;
    cif-:_definition.id "_exptl_crystal_face.index_h"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "index_h"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.index_k a owl:Class ;
    :prefLabel "_exptl_crystal_face.index_k"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_index_k"@en ;
    cif-:_definition.id "_exptl_crystal_face.index_k"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "index_k"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.index_l a owl:Class ;
    :prefLabel "_exptl_crystal_face.index_l"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_index_l"@en ;
    cif-:_definition.id "_exptl_crystal_face.index_l"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "index_l"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.perp_dist a owl:Class ;
    :prefLabel "_exptl_crystal_face.perp_dist"@en ;
    cif-:_alias.definition_id "_exptl_crystal_face_perp_dist"@en ;
    cif-:_definition.id "_exptl_crystal_face.perp_dist"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Perpendicular distance of face to the centre of rotation of the crystal."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.object_id "perp_dist"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_exptl_crystal_face.perp_dist_su a owl:Class ;
    :prefLabel "_exptl_crystal_face.perp_dist_su"@en ;
    cif-:_definition.id "_exptl_crystal_face.perp_dist_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _exptl_crystal_face.perp_dist."""@en ;
    cif-:_name.category_id "exptl_crystal_face"@en ;
    cif-:_name.linked_item_id "_exptl_crystal_face.perp_dist"@en ;
    cif-:_name.object_id "perp_dist_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL_FACE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_function.AtomType a owl:Class ;
    :prefLabel "_function.AtomType"@en ;
    cif-:_definition.id "_function.AtomType"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    The function
                  r  =  AtomType( s )

    returns an atom type symbol (element name) from the atom site label."""@en ;
    cif-:_method.expression """
    Function AtomType( s :[Single, Word])  {  # atom label

       m = Len(s)
       n = 1
       If (m > 1 and s[1] not in '0123456789') n = 2
       If (m > 2 and s[2]     in '+-'        ) n = 3
       If (m > 3 and s[3]     in '+-'        ) n = 4

                AtomType =  s[0:n]
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "AtomType"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_function.Closest a owl:Class ;
    :prefLabel "_function.Closest"@en ;
    cif-:_definition.id "_function.Closest"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    The function
                  d  =  Closest( v, w )

    returns the cell translation vector required to obtain the
    closest cell-translated occurrence of the vector V to the vector
    W."""@en ;
    cif-:_method.expression """
    Function Closest( v :[Matrix, Real],   # coord vector to be cell translated
                      w :[Matrix, Real]) { # target vector

           d  =  v - w
           Closest  =  Int( Mod( 99.5 + d, 1.0 ) - d )
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "Closest"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_function.SeitzFromJones a owl:Class ;
    :prefLabel "_function.SeitzFromJones"@en ;
    cif-:_definition.id "_function.SeitzFromJones"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The function
                  s  =  SeitzFromJones( j )

    returns a 4x4 Seitz matrix from the Jones faithful representation of
    the equivalent position which is a character string e.g. 1/2+x,-x,z."""@en ;
    cif-:_method.expression """
     Function SeitzFromJones( j :[Single, Text])  { # Jones symmetry notation

      joneschrs = "123456xyz/,+- "
      s         = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])
      axis      = 0
      sign      = 1
      inum      = 0

      do i=0,Len(j)-1    {
          c = j[i]
          If (c not in joneschrs) dummy = print('illegal char in symmetry xyz')

          If      (c == ' ') Next
          If      (c == ',') {
                             axis     += 1
                             inum      = 0
                             sign      = 1
          }
          Else If (c == '+') sign      = +1
          Else If (c == '-') sign      = -1
          Else If (c == 'x') s[axis,0] = sign
          Else If (c == 'y') s[axis,1] = sign
          Else If (c == 'z') s[axis,2] = sign
          Else   {
               If (inum == 0)   m  = AtoI(c)
               If (inum == 1 and c != '/') dummy = print('illegal num in
    symmetry xyz')            If (inum == 2)   {
                                n  = AtoI(c)
                     If(n == 5) dummy = print('illegal translation in symmetry
    xyz')                  s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)
                     sign      = 1
               }
               inum += 1
       }  }
                          SeitzFromJones = s
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "SeitzFromJones"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[4,4]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_function.SymEquiv a owl:Class ;
    :prefLabel "_function.SymEquiv"@en ;
    cif-:_definition.id "_function.SymEquiv"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The function
                    xyz' =  SymEquiv( symop, xyz )

    returns a fractional coordinate vector xyz' which is input vector
    xyz transformed by the input symop 'n_pqr' applied to the symmetry
    equivalent matrix extracted from the category SPACE_GROUP_SYMOP."""@en ;
    cif-:_method.expression """
    Function SymEquiv( c :[Single, Symop],    # symop string n_pqr
                       x :[Matrix, Real]   ){  # fract coordinate vector

            s = space_group_symop [ SymKey( c ) ]
            SymEquiv = s.R * x + s.T + SymLat( c )
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "SymEquiv"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_function.SymKey a owl:Class ;
    :prefLabel "_function.SymKey"@en ;
    cif-:_definition.id "_function.SymKey"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The function
                  m  =  SymKey( s )

    returns an integer index to the Seitz matrices from the character
    string of the form 'n_pqr'."""@en ;
    cif-:_enumeration.range "1:192"@en ;
    cif-:_method.expression """
    Function SymKey( s :[Single, Symop])  {  # symop string

           If (s == '.')   n = 1
           Else            n = AtoI(s[0])

                SymKey =  n       # index from 1
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "SymKey"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_function.SymLat a owl:Class ;
    :prefLabel "_function.SymLat"@en ;
    cif-:_definition.id "_function.SymLat"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The function
                  v  =  SymLat( s )

    returns a vector of the cell translations applied to the coordinates
    from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5."""@en ;
    cif-:_method.expression """
    Function SymLat( s :[Single, Symop])  {  # symop string

           If (s[0] == ' ')  v = [ 5, 5, 5 ]
           Else              v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]

                 SymLat  =  v - 5
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "SymLat"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_function.Symop a owl:Class ;
    :prefLabel "_function.Symop"@en ;
    cif-:_definition.id "_function.Symop"@en ;
    cif-:_definition.update "2006-06-30"@en ;
    cif-:_description.text """
    The function
                  s  =  Symop( n, t )

    returns a character string of the form 'n_pqr' where n is the
    symmetry equivalent site number and [p,q,r] is the cell translation
    vector PLUS [5,5,5]."""@en ;
    cif-:_method.expression """
    Function Symop( n  :[Single, Integer],   # symmetry equivalent site number
                    t  :[List  , Integer]) { # cell translation vector

           d  =  t + 5
        Symop =  repr(n) + '_' + repr(d[0]) + repr(d[1]) + repr(d[2])
    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "function"@en ;
    cif-:_name.object_id "Symop"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :FUNCTION,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom.bond_distance_incr a owl:Class ;
    :prefLabel "_geom.bond_distance_incr"@en ;
    cif-:_definition.id "_geom.bond_distance_incr"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Increment added to the bond radii for the atomic species to
    specify the maximum permitted "bonded" distance between two
    atom sites."""@en ;
    cif-:_name.category_id "geom"@en ;
    cif-:_name.object_id "bond_distance_incr"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_geom.bond_distance_min a owl:Class ;
    :prefLabel "_geom.bond_distance_min"@en ;
    cif-:_definition.id "_geom.bond_distance_min"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Minimum permitted "bonded" distance between two atom sites."""@en ;
    cif-:_name.category_id "geom"@en ;
    cif-:_name.object_id "bond_distance_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_geom.contact_distance_incr a owl:Class ;
    :prefLabel "_geom.contact_distance_incr"@en ;
    cif-:_definition.id "_geom.contact_distance_incr"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Increment added to the bond radii for the atomic species to
    specify the maximum permitted "contact" distance between two
    "non-bonded" atom sites."""@en ;
    cif-:_name.category_id "geom"@en ;
    cif-:_name.object_id "contact_distance_incr"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_geom.contact_distance_min a owl:Class ;
    :prefLabel "_geom.contact_distance_min"@en ;
    cif-:_definition.id "_geom.contact_distance_min"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Minimum permitted "contact" distance between two "non-bonded" atom sites."""@en ;
    cif-:_name.category_id "geom"@en ;
    cif-:_name.object_id "contact_distance_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_geom.special_details a owl:Class ;
    :prefLabel "_geom.special_details"@en ;
    cif-:_alias.definition_id "['_geom_special_details', '_geom.details']"@en ;
    cif-:_definition.id "_geom.special_details"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Description of geometry information not covered by the existing data
    names in the geometry categories, such as least-squares planes."""@en ;
    cif-:_name.category_id "geom"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :GEOM,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_geom_angle.atom_site_label_1 a owl:Class ;
    :prefLabel "_geom_angle.atom_site_label_1"@en ;
    cif-:_alias.definition_id "['_geom_angle_atom_site_label_1', '_geom_angle.atom_site_id_1']"@en ;
    cif-:_definition.id "_geom_angle.atom_site_label_1"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_angle.atom_site_label_2 a owl:Class ;
    :prefLabel "_geom_angle.atom_site_label_2"@en ;
    cif-:_alias.definition_id "['_geom_angle_atom_site_label_2', '_geom_angle.atom_site_id_2']"@en ;
    cif-:_definition.id "_geom_angle.atom_site_label_2"@en ;
    cif-:_definition.update "2019-04-03"@en ;
    cif-:_description.text """
    The unique identifier for the vertex atom of the angle."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_angle.atom_site_label_3 a owl:Class ;
    :prefLabel "_geom_angle.atom_site_label_3"@en ;
    cif-:_alias.definition_id "['_geom_angle_atom_site_label_3', '_geom_angle.atom_site_id_3']"@en ;
    cif-:_definition.id "_geom_angle.atom_site_label_3"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_angle.distances a owl:Class ;
    :prefLabel "_geom_angle.distances"@en ;
    cif-:_definition.id "_geom_angle.distances"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The pair of distances between sites 1 - 2 and 2 - 3."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "distances"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[2]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Derived,
        cif-:List,
        cif-:Measurand,
        cif-:Real .

:_geom_angle.distances_su a owl:Class ;
    :prefLabel "_geom_angle.distances_su"@en ;
    cif-:_definition.id "_geom_angle.distances_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _geom_angle.distances."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.linked_item_id "_geom_angle.distances"@en ;
    cif-:_name.object_id "distances_su"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[2]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:List,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_geom_angle.id a owl:Class ;
    :prefLabel "_geom_angle.id"@en ;
    cif-:_definition.id "_geom_angle.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An arbitrary, unique identifier for the angle formed by the three atoms."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_geom_angle.publ_flag a owl:Class ;
    :prefLabel "_geom_angle.publ_flag"@en ;
    cif-:_alias.definition_id "_geom_angle_publ_flag"@en ;
    cif-:_definition.id "_geom_angle.publ_flag"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Code signals if the angle is referred to in a publication or
    should be placed in a table of significant angles."""@en ;
    cif-:_enumeration.default "no"@en ;
    cif-:_enumeration_set.detail "['Do not include angle in special list.', 'Abbreviation for \"no\".', 'Do include angle in special list.', 'Abbreviation for \"yes\".']"@en ;
    cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "publ_flag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_geom_angle.site_symmetry_1 a owl:Class ;
    :prefLabel "_geom_angle.site_symmetry_1"@en ;
    cif-:_alias.definition_id "_geom_angle_site_symmetry_1"@en ;
    cif-:_definition.id "_geom_angle.site_symmetry_1"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "site_symmetry_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_angle.site_symmetry_2 a owl:Class ;
    :prefLabel "_geom_angle.site_symmetry_2"@en ;
    cif-:_alias.definition_id "_geom_angle_site_symmetry_2"@en ;
    cif-:_definition.id "_geom_angle.site_symmetry_2"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "site_symmetry_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_angle.site_symmetry_3 a owl:Class ;
    :prefLabel "_geom_angle.site_symmetry_3"@en ;
    cif-:_alias.definition_id "_geom_angle_site_symmetry_3"@en ;
    cif-:_definition.id "_geom_angle.site_symmetry_3"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "site_symmetry_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_angle.value a owl:Class ;
    :prefLabel "_geom_angle.value"@en ;
    cif-:_alias.definition_id "_geom_angle"@en ;
    cif-:_definition.id "_geom_angle.value"@en ;
    cif-:_definition.update "2020-03-13"@en ;
    cif-:_description.text """
    Angle defined by the atoms located at atom_site_x/site_symmetry_x for
    x = 1,2,3. The vertex atom is at site x = 2."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_method.expression """
    With a as geom_angle
    xc = List()
    bundle = [[a.site_symmetry_1,a.atom_site_label_1],
              [a.site_symmetry_2,a.atom_site_label_2],
              [a.site_symmetry_3.a.atom_site_label_3]]
    for symop,label in bundle {
        xf   =   SymEquiv(symop,  _atom_site[label].fract_xyz)
        xc ++=  _atom_sites_Cartn_transform.matrix * xf
    }
      v1,v2  =  xc[0]-xc[1], xc[2]-xc[1]

     _geom_angle.value =  Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.object_id "value"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_angle.value_su a owl:Class ;
    :prefLabel "_geom_angle.value_su"@en ;
    cif-:_alias.definition_id "['_geom_angle_su', '_geom_angle.value_esd']"@en ;
    cif-:_definition.id "_geom_angle.value_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the angle defined by
    the sites identified by _geom_angle.id."""@en ;
    cif-:_name.category_id "geom_angle"@en ;
    cif-:_name.linked_item_id "_geom_angle.value"@en ;
    cif-:_name.object_id "value_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :GEOM_ANGLE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_bond.atom_site_label_1 a owl:Class ;
    :prefLabel "_geom_bond.atom_site_label_1"@en ;
    cif-:_alias.definition_id "['_geom_bond_atom_site_label_1', '_geom_bond.atom_site_id_1']"@en ;
    cif-:_definition.id "_geom_bond.atom_site_label_1"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_bond.atom_site_label_2 a owl:Class ;
    :prefLabel "_geom_bond.atom_site_label_2"@en ;
    cif-:_alias.definition_id "['_geom_bond_atom_site_label_2', '_geom_bond.atom_site_id_2']"@en ;
    cif-:_definition.id "_geom_bond.atom_site_label_2"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_bond.distance a owl:Class ;
    :prefLabel "_geom_bond.distance"@en ;
    cif-:_alias.definition_id "['_geom_bond_distance', '_geom_bond.dist']"@en ;
    cif-:_definition.id "_geom_bond.distance"@en ;
    cif-:_definition.update "2012-12-14"@en ;
    cif-:_description.text """
    Intramolecular bond distance between the sites identified
    by _geom_bond.id"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    With b as geom_bond

    xc = List()

    For [label,symop] in  [[b.atom_site_label_1,b.site_symmetry_1],
                           [b.atom_site_label_2,b.site_symmetry_2]]   {

        xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)

        xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
     _geom_bond.distance =  Norm ( xc[0] - xc[1] )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "distance"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_bond.distance_su a owl:Class ;
    :prefLabel "_geom_bond.distance_su"@en ;
    cif-:_alias.definition_id "['_geom_bond_distance_su', '_geom_bond.dist_esd']"@en ;
    cif-:_definition.id "_geom_bond.distance_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the intramolecular bond distance
    between the sites identified by _geom_bond.id."""@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.linked_item_id "_geom_bond.distance"@en ;
    cif-:_name.object_id "distance_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_bond.id a owl:Class ;
    :prefLabel "_geom_bond.id"@en ;
    cif-:_definition.id "_geom_bond.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Unique identifier for the bond."""@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_geom_bond.multiplicity a owl:Class ;
    :prefLabel "_geom_bond.multiplicity"@en ;
    cif-:_alias.definition_id "_geom_bond_multiplicity"@en ;
    cif-:_definition.id "_geom_bond.multiplicity"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The number of times the given bond appears in the environment
    of the atoms labelled _geom_bond.atom_site_label_1. In cases
    where the full list of bonds is given, one of the series of
    equivalent bonds may be assigned the appropriate multiplicity
    while the others are assigned a value of 0."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "multiplicity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_geom_bond.publ_flag a owl:Class ;
    :prefLabel "_geom_bond.publ_flag"@en ;
    cif-:_alias.definition_id "_geom_bond_publ_flag"@en ;
    cif-:_definition.id "_geom_bond.publ_flag"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    This code signals whether the angle is referred to in a
    publication or should be placed in a table of significant angles."""@en ;
    cif-:_enumeration.default "no"@en ;
    cif-:_enumeration_set.detail "['Do not include bond in special list.', 'Abbreviation for \"no\".', 'Do include bond in special list.', 'Abbreviation for \"yes\".']"@en ;
    cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "publ_flag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_geom_bond.site_symmetry_1 a owl:Class ;
    :prefLabel "_geom_bond.site_symmetry_1"@en ;
    cif-:_alias.definition_id "_geom_bond_site_symmetry_1"@en ;
    cif-:_definition.id "_geom_bond.site_symmetry_1"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "site_symmetry_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_bond.site_symmetry_2 a owl:Class ;
    :prefLabel "_geom_bond.site_symmetry_2"@en ;
    cif-:_alias.definition_id "_geom_bond_site_symmetry_2"@en ;
    cif-:_definition.id "_geom_bond.site_symmetry_2"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "site_symmetry_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_bond.valence a owl:Class ;
    :prefLabel "_geom_bond.valence"@en ;
    cif-:_alias.definition_id "_geom_bond_valence"@en ;
    cif-:_definition.id "_geom_bond.valence"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Bond valence calculated from the bond distance."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.object_id "valence"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "electrons"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_bond.valence_su a owl:Class ;
    :prefLabel "_geom_bond.valence_su"@en ;
    cif-:_definition.id "_geom_bond.valence_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _geom_bond.valence."""@en ;
    cif-:_name.category_id "geom_bond"@en ;
    cif-:_name.linked_item_id "_geom_bond.valence"@en ;
    cif-:_name.object_id "valence_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "electrons"@en ;
    rdfs:subClassOf :GEOM_BOND,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_contact.atom_site_label_1 a owl:Class ;
    :prefLabel "_geom_contact.atom_site_label_1"@en ;
    cif-:_alias.definition_id "['_geom_contact_atom_site_label_1', '_geom_contact.atom_site_id_1']"@en ;
    cif-:_definition.id "_geom_contact.atom_site_label_1"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_contact.atom_site_label_2 a owl:Class ;
    :prefLabel "_geom_contact.atom_site_label_2"@en ;
    cif-:_alias.definition_id "['_geom_contact_atom_site_label_2', '_geom_contact.atom_site_id_2']"@en ;
    cif-:_definition.id "_geom_contact.atom_site_label_2"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_contact.distance a owl:Class ;
    :prefLabel "_geom_contact.distance"@en ;
    cif-:_alias.definition_id "['_geom_contact_distance', '_geom_contact.dist']"@en ;
    cif-:_definition.id "_geom_contact.distance"@en ;
    cif-:_definition.update "2019-07-25"@en ;
    cif-:_description.text """
    Intermolecular distance between the atomic sites identified
    by _geom_contact.id"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    With c as geom_contact

    xc = List()

    For [label,symop] in  [[c.atom_site_label_1,c.site_symmetry_1,
                            c.atom_site_label_2,c.site_symmetry_2]] {

        xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)

        xc ++=  _atom_sites_Cartn_transform.matrix * xf
    }
    _geom_contact.distance =  Norm ( xc[0] - xc[1] )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.object_id "distance"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_contact.distance_su a owl:Class ;
    :prefLabel "_geom_contact.distance_su"@en ;
    cif-:_alias.definition_id "['_geom_contact_distance_su', '_geom_contact.dist_esd']"@en ;
    cif-:_definition.id "_geom_contact.distance_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the intermolecular distance between
    the atomic sites identified by _geom_contact.id."""@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.linked_item_id "_geom_contact.distance"@en ;
    cif-:_name.object_id "distance_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_contact.id a owl:Class ;
    :prefLabel "_geom_contact.id"@en ;
    cif-:_definition.id "_geom_contact.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An identifier for the contact that is unique within the loop."""@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_geom_contact.publ_flag a owl:Class ;
    :prefLabel "_geom_contact.publ_flag"@en ;
    cif-:_alias.definition_id "_geom_contact_publ_flag"@en ;
    cif-:_definition.id "_geom_contact.publ_flag"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    This code signals whether the contact distance is referred to
    in a publication or should be placed in a list of significant
    contact distances."""@en ;
    cif-:_enumeration.default "no"@en ;
    cif-:_enumeration_set.detail "['Do not include distance in special list.', 'Abbreviation for \"no\".', 'Do include distance in special list.', 'Abbreviation for \"yes\".']"@en ;
    cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.object_id "publ_flag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_geom_contact.site_symmetry_1 a owl:Class ;
    :prefLabel "_geom_contact.site_symmetry_1"@en ;
    cif-:_alias.definition_id "_geom_contact_site_symmetry_1"@en ;
    cif-:_definition.id "_geom_contact.site_symmetry_1"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.object_id "site_symmetry_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_contact.site_symmetry_2 a owl:Class ;
    :prefLabel "_geom_contact.site_symmetry_2"@en ;
    cif-:_alias.definition_id "_geom_contact_site_symmetry_2"@en ;
    cif-:_definition.id "_geom_contact.site_symmetry_2"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_contact"@en ;
    cif-:_name.object_id "site_symmetry_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_CONTACT,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_hbond.angle_DHA a owl:Class ;
    :prefLabel "_geom_hbond.angle_DHA"@en ;
    cif-:_alias.definition_id "_geom_hbond_angle_DHA"@en ;
    cif-:_definition.id "_geom_hbond.angle_DHA"@en ;
    cif-:_definition.update "2020-03-13"@en ;
    cif-:_description.text """
    Angle subtended by the sites identified by _geom_hbond.id.
    The hydrogen at site H is at the apex of the angle."""@en ;
    cif-:_enumeration.range "0.0:180.0"@en ;
    cif-:_method.expression """
    With a as geom_hbond

    xc = List()

    bundle = [[ a.atom_site_label_D, a.site_symmetry_D ],
              [ a.atom_site_label_H, a.site_symmetry_H ],
              [ a.atom_site_label_A, a.site_symmetry_A ]]
    For [label,symop] in bundle   {

        xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)

        xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
        v1,v2  =  xc[0]-xc[1], xc[2]-xc[1]

    _geom_hbond.angle_DHA  =  Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "angle_DHA"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_hbond.angle_DHA_su a owl:Class ;
    :prefLabel "_geom_hbond.angle_DHA_su"@en ;
    cif-:_alias.definition_id "['_geom_hbond_angle_DHA_su', '_geom_hbond.angle_DHA_esd']"@en ;
    cif-:_definition.id "_geom_hbond.angle_DHA_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the angle subtended by the sites identified
    by _geom_hbond.id. The hydrogen at site H is at the apex of the angle."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_geom_hbond.angle_DHA"@en ;
    cif-:_name.object_id "angle_DHA_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_hbond.atom_site_label_A a owl:Class ;
    :prefLabel "_geom_hbond.atom_site_label_A"@en ;
    cif-:_alias.definition_id "['_geom_hbond_atom_site_label_A', '_geom_hbond.atom_site_id_A']"@en ;
    cif-:_definition.id "_geom_hbond.atom_site_label_A"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_A"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_hbond.atom_site_label_D a owl:Class ;
    :prefLabel "_geom_hbond.atom_site_label_D"@en ;
    cif-:_alias.definition_id "['_geom_hbond_atom_site_label_D', '_geom_hbond.atom_site_id_D']"@en ;
    cif-:_definition.id "_geom_hbond.atom_site_label_D"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_D"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_hbond.atom_site_label_H a owl:Class ;
    :prefLabel "_geom_hbond.atom_site_label_H"@en ;
    cif-:_alias.definition_id "['_geom_hbond_atom_site_label_H', '_geom_hbond.atom_site_id_H']"@en ;
    cif-:_definition.id "_geom_hbond.atom_site_label_H"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_H"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_hbond.distance_DA a owl:Class ;
    :prefLabel "_geom_hbond.distance_DA"@en ;
    cif-:_alias.definition_id "['_geom_hbond_distance_DA', '_geom_hbond.dist_DA']"@en ;
    cif-:_definition.id "_geom_hbond.distance_DA"@en ;
    cif-:_definition.update "2012-12-14"@en ;
    cif-:_description.text """
    The set of data items which specify the distance between the
    three atom sites identified by _geom_hbond.id."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    with g as geom_hbond
    l,s  =   g.atom_site_label_D, g.site_symmetry_D
    d_pos =   SymEquiv(s, _atom_site[l].fract_xyz)
    d_pos =  _atom_sites_Cartn_transform.matrix * d_pos
    l,s  =   g.atom_site_label_A,g.site_symmetry_A
    a_pos   =   SymEquiv(s, _atom_site[l].fract_xyz)
    a_pos   = _atom_sites_Cartn_transform.matrix * a_pos
    _geom_hbond.distance_DA =  Norm ( a_pos - d_pos )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "distance_DA"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_hbond.distance_DA_su a owl:Class ;
    :prefLabel "_geom_hbond.distance_DA_su"@en ;
    cif-:_alias.definition_id "['_geom_hbond_distance_DA_su', '_geom_hbond.dist_DA_esd']"@en ;
    cif-:_definition.id "_geom_hbond.distance_DA_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the set of data items which specify
    the distance between the three atom sites identified by _geom_hbond.id."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_geom_hbond.distance_DA"@en ;
    cif-:_name.object_id "distance_DA_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_hbond.distance_DH a owl:Class ;
    :prefLabel "_geom_hbond.distance_DH"@en ;
    cif-:_alias.definition_id "['_geom_hbond_distance_DH', '_geom_hbond.dist_DH']"@en ;
    cif-:_definition.id "_geom_hbond.distance_DH"@en ;
    cif-:_definition.update "2012-12-14"@en ;
    cif-:_description.text """
    The set of data items which specify the distance between the
    three atom sites identified by _geom_hbond.id."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    with g as geom_hbond
    l,s  =   g.atom_site_label_D, g.site_symmetry_D
    d_pos =   SymEquiv(s, _atom_site[l].fract_xyz)
    d_pos =  _atom_sites_Cartn_transform.matrix * d_pos
    l,s  =   g.atom_site_label_H,g.site_symmetry_H
    h_pos   =   SymEquiv(s, _atom_site[l].fract_xyz)
    h_pos   = _atom_sites_Cartn_transform.matrix * h_pos
    _geom_hbond.distance_DH =  Norm ( h_pos - d_pos )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "distance_DH"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_hbond.distance_DH_su a owl:Class ;
    :prefLabel "_geom_hbond.distance_DH_su"@en ;
    cif-:_alias.definition_id "['_geom_hbond_distance_DH_su', '_geom_hbond.dist_DH_esd']"@en ;
    cif-:_definition.id "_geom_hbond.distance_DH_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the set of data items which specify
    the distance between the three atom sites identified by _geom_hbond.id."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_geom_hbond.distance_DH"@en ;
    cif-:_name.object_id "distance_DH_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_hbond.distance_HA a owl:Class ;
    :prefLabel "_geom_hbond.distance_HA"@en ;
    cif-:_alias.definition_id "['_geom_hbond_distance_HA', '_geom_hbond.dist_HA']"@en ;
    cif-:_definition.id "_geom_hbond.distance_HA"@en ;
    cif-:_definition.update "2012-12-14"@en ;
    cif-:_description.text """
    The set of data items which specify the distance between the
    three atom sites identified by _geom_hbond.id."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    with g as geom_hbond
    l,s  =   g.atom_site_label_A, g.site_symmetry_A
    a_pos =   SymEquiv(s, _atom_site[l].fract_xyz)
    a_pos =  _atom_sites_Cartn_transform.matrix * a_pos
    l,s  =   g.atom_site_label_H,g.site_symmetry_H
    h_pos   =   SymEquiv(s, _atom_site[l].fract_xyz)
    h_pos   = _atom_sites_Cartn_transform.matrix * h_pos
    _geom_hbond.distance_HA =  Norm ( h_pos - a_pos )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "distance_HA"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_hbond.distance_HA_su a owl:Class ;
    :prefLabel "_geom_hbond.distance_HA_su"@en ;
    cif-:_alias.definition_id "['_geom_hbond_distance_HA_su', '_geom_hbond.dist_HA_esd']"@en ;
    cif-:_definition.id "_geom_hbond.distance_HA_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the set of data items which specify
    the distance between the three atom sites identified by _geom_hbond.id."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.linked_item_id "_geom_hbond.distance_HA"@en ;
    cif-:_name.object_id "distance_HA_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_hbond.id a owl:Class ;
    :prefLabel "_geom_hbond.id"@en ;
    cif-:_definition.id "_geom_hbond.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An identifier for the hydrogen bond that is unique within the loop."""@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_geom_hbond.publ_flag a owl:Class ;
    :prefLabel "_geom_hbond.publ_flag"@en ;
    cif-:_alias.definition_id "_geom_hbond_publ_flag"@en ;
    cif-:_definition.id "_geom_hbond.publ_flag"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    This code signals whether the hydrogen-bond information
    is referred to in a publication or should be placed in a
    table of significant hydrogen-bond geometry."""@en ;
    cif-:_enumeration.default "no"@en ;
    cif-:_enumeration_set.detail "['Do not include bond in special list.', 'Abbreviation for \"no\".', 'Do include bond in special list.', 'Abbreviation for \"yes\".']"@en ;
    cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "publ_flag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_geom_hbond.site_symmetry_A a owl:Class ;
    :prefLabel "_geom_hbond.site_symmetry_A"@en ;
    cif-:_alias.definition_id "_geom_hbond_site_symmetry_A"@en ;
    cif-:_definition.id "_geom_hbond.site_symmetry_A"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "site_symmetry_A"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_hbond.site_symmetry_D a owl:Class ;
    :prefLabel "_geom_hbond.site_symmetry_D"@en ;
    cif-:_alias.definition_id "_geom_hbond_site_symmetry_D"@en ;
    cif-:_definition.id "_geom_hbond.site_symmetry_D"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "site_symmetry_D"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_hbond.site_symmetry_H a owl:Class ;
    :prefLabel "_geom_hbond.site_symmetry_H"@en ;
    cif-:_alias.definition_id "_geom_hbond_site_symmetry_H"@en ;
    cif-:_definition.id "_geom_hbond.site_symmetry_H"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_hbond"@en ;
    cif-:_name.object_id "site_symmetry_H"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_HBOND,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_torsion.angle a owl:Class ;
    :prefLabel "_geom_torsion.angle"@en ;
    cif-:_alias.definition_id "['_geom_torsion', '_geom_torsion.value']"@en ;
    cif-:_definition.id "_geom_torsion.angle"@en ;
    cif-:_definition.update "2019-07-25"@en ;
    cif-:_description.text """
    Angle defined by the sites identified by _geom_torsion.id.
    The torsion-angle definition should be that of Klyne and Prelog.
    The vector direction *_label_2 to *_label_3 is the viewing
    direction, and the torsion angle is the angle of twist required
    to superimpose the projection of the vector between site 2 and
    site 1 onto the projection of the vector between site 3 and
    site 4. Clockwise torsions are positive, anticlockwise torsions
    are negative.
    Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."""@en ;
    cif-:_enumeration.range "-180.0:180.0"@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "angle"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_geom_torsion.angle_su a owl:Class ;
    :prefLabel "_geom_torsion.angle_su"@en ;
    cif-:_alias.definition_id "['_geom_torsion_su', '_geom_torsion.value_esd']"@en ;
    cif-:_definition.id "_geom_torsion.angle_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the torsion angle."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.linked_item_id "_geom_torsion.angle"@en ;
    cif-:_name.object_id "angle_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_geom_torsion.atom_site_label_1 a owl:Class ;
    :prefLabel "_geom_torsion.atom_site_label_1"@en ;
    cif-:_alias.definition_id "['_geom_torsion_atom_site_label_1', '_geom_torsion.atom_site_id_1']"@en ;
    cif-:_definition.id "_geom_torsion.atom_site_label_1"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_torsion.atom_site_label_2 a owl:Class ;
    :prefLabel "_geom_torsion.atom_site_label_2"@en ;
    cif-:_alias.definition_id "['_geom_torsion_atom_site_label_2', '_geom_torsion.atom_site_id_2']"@en ;
    cif-:_definition.id "_geom_torsion.atom_site_label_2"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_torsion.atom_site_label_3 a owl:Class ;
    :prefLabel "_geom_torsion.atom_site_label_3"@en ;
    cif-:_alias.definition_id "['_geom_torsion_atom_site_label_3', '_geom_torsion.atom_site_id_3']"@en ;
    cif-:_definition.id "_geom_torsion.atom_site_label_3"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_torsion.atom_site_label_4 a owl:Class ;
    :prefLabel "_geom_torsion.atom_site_label_4"@en ;
    cif-:_alias.definition_id "['_geom_torsion_atom_site_label_4', '_geom_torsion.atom_site_id_4']"@en ;
    cif-:_definition.id "_geom_torsion.atom_site_label_4"@en ;
    cif-:_definition.update "2021-10-25"@en ;
    cif-:_description.text """
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "atom_site_label_4"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_geom_torsion.distances a owl:Class ;
    :prefLabel "_geom_torsion.distances"@en ;
    cif-:_definition.id "_geom_torsion.distances"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Distances between sites 1 - 2, 2 - 3 and 3 - 4."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "distances"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Derived,
        cif-:List,
        cif-:Measurand,
        cif-:Real .

:_geom_torsion.distances_su a owl:Class ;
    :prefLabel "_geom_torsion.distances_su"@en ;
    cif-:_definition.id "_geom_torsion.distances_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _geom_torsion.distances."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.linked_item_id "_geom_torsion.distances"@en ;
    cif-:_name.object_id "distances_su"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:List,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_geom_torsion.id a owl:Class ;
    :prefLabel "_geom_torsion.id"@en ;
    cif-:_definition.id "_geom_torsion.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An identifier for the torsion angle that is unique within its loop."""@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_geom_torsion.publ_flag a owl:Class ;
    :prefLabel "_geom_torsion.publ_flag"@en ;
    cif-:_alias.definition_id "_geom_torsion_publ_flag"@en ;
    cif-:_definition.id "_geom_torsion.publ_flag"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Code signals if the torsion angle is required for publication."""@en ;
    cif-:_enumeration.default "no"@en ;
    cif-:_enumeration_set.detail "['Publish.', 'Abbreviation for \"yes\".', 'Do not publish.', 'Abbreviation for \"no\".']"@en ;
    cif-:_enumeration_set.state "['yes', 'y', 'no', 'n']"@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "publ_flag"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_geom_torsion.site_symmetry_1 a owl:Class ;
    :prefLabel "_geom_torsion.site_symmetry_1"@en ;
    cif-:_alias.definition_id "_geom_torsion_site_symmetry_1"@en ;
    cif-:_definition.id "_geom_torsion.site_symmetry_1"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "site_symmetry_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_torsion.site_symmetry_2 a owl:Class ;
    :prefLabel "_geom_torsion.site_symmetry_2"@en ;
    cif-:_alias.definition_id "_geom_torsion_site_symmetry_2"@en ;
    cif-:_definition.id "_geom_torsion.site_symmetry_2"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "site_symmetry_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_torsion.site_symmetry_3 a owl:Class ;
    :prefLabel "_geom_torsion.site_symmetry_3"@en ;
    cif-:_alias.definition_id "_geom_torsion_site_symmetry_3"@en ;
    cif-:_definition.id "_geom_torsion.site_symmetry_3"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "site_symmetry_3"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_geom_torsion.site_symmetry_4 a owl:Class ;
    :prefLabel "_geom_torsion.site_symmetry_4"@en ;
    cif-:_alias.definition_id "_geom_torsion_site_symmetry_4"@en ;
    cif-:_definition.id "_geom_torsion.site_symmetry_4"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "geom_torsion"@en ;
    cif-:_name.object_id "site_symmetry_4"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :GEOM_TORSION,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_journal.coden_ASTM a owl:Class ;
    :prefLabel "_journal.coden_ASTM"@en ;
    cif-:_alias.definition_id "_journal_coden_ASTM"@en ;
    cif-:_definition.id "_journal.coden_ASTM"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    ASTM code assigned to journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "coden_ASTM"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_journal.coden_Cambridge a owl:Class ;
    :prefLabel "_journal.coden_Cambridge"@en ;
    cif-:_alias.definition_id "_journal_coden_Cambridge"@en ;
    cif-:_definition.id "_journal.coden_Cambridge"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Cambridge Cryst. Data Centre code assigned to journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "coden_Cambridge"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_journal.data_validation_number a owl:Class ;
    :prefLabel "_journal.data_validation_number"@en ;
    cif-:_alias.definition_id "_journal_data_validation_number"@en ;
    cif-:_definition.id "_journal.data_validation_number"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Journal data items are defined by the journal staff."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "data_validation_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_journal.issue a owl:Class ;
    :prefLabel "_journal.issue"@en ;
    cif-:_alias.definition_id "_journal_issue"@en ;
    cif-:_definition.id "_journal.issue"@en ;
    cif-:_definition.update "2021-11-12"@en ;
    cif-:_description.text """
    Issue identifier within the journal."""@en ;
    cif-:_description_example.case "['2', 'Special Issue']"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "issue"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.language a owl:Class ;
    :prefLabel "_journal.language"@en ;
    cif-:_alias.definition_id "_journal_language"@en ;
    cif-:_definition.id "_journal.language"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Language of the publication."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "language"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.name_full a owl:Class ;
    :prefLabel "_journal.name_full"@en ;
    cif-:_alias.definition_id "_journal_name_full"@en ;
    cif-:_definition.id "_journal.name_full"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Full name of the journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "name_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.page_first a owl:Class ;
    :prefLabel "_journal.page_first"@en ;
    cif-:_alias.definition_id "_journal_page_first"@en ;
    cif-:_definition.id "_journal.page_first"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    First page of the publication in the journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "page_first"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.page_last a owl:Class ;
    :prefLabel "_journal.page_last"@en ;
    cif-:_alias.definition_id "_journal_page_last"@en ;
    cif-:_definition.id "_journal.page_last"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Last page of the publication in the journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "page_last"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.paper_DOI a owl:Class ;
    :prefLabel "_journal.paper_DOI"@en ;
    cif-:_alias.definition_id "_journal_paper_DOI"@en ;
    cif-:_definition.id "_journal.paper_DOI"@en ;
    cif-:_definition.update "2021-12-01"@en ;
    cif-:_description.text """
    DOI of the publication in the journal."""@en ;
    cif-:_description_example.case "10.5555/12345678"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "paper_DOI"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.paper_URL a owl:Class ;
    :prefLabel "_journal.paper_URL"@en ;
    cif-:_definition.id "_journal.paper_URL"@en ;
    cif-:_definition.update "2023-01-26"@en ;
    cif-:_description.text """
    The Uniform Resource Locator (URL) of the publication.

    The _journal.paper_DOI data item should be used in preference to this item
    when possible."""@en ;
    cif-:_description_example.case "https://arxiv.org/abs/1203.5146v4"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "paper_URL"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Uri"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Uri .

:_journal.paper_category a owl:Class ;
    :prefLabel "_journal.paper_category"@en ;
    cif-:_alias.definition_id "_journal_paper_category"@en ;
    cif-:_definition.id "_journal.paper_category"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Category of the publication in the journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "paper_category"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.paper_number a owl:Class ;
    :prefLabel "_journal.paper_number"@en ;
    cif-:_definition.id "_journal.paper_number"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Article number that is used by some journals instead of a page range.
    Usually applies to electronic-only journals."""@en ;
    cif-:_description_example.case "['e0222394', 'L041303', '044501']"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "paper_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.paper_pages a owl:Class ;
    :prefLabel "_journal.paper_pages"@en ;
    cif-:_definition.id "_journal.paper_pages"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Number of pages in the journal article."""@en ;
    cif-:_description_example.case "['1', '4', '13']"@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "paper_pages"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_journal.suppl_publ_number a owl:Class ;
    :prefLabel "_journal.suppl_publ_number"@en ;
    cif-:_alias.definition_id "_journal_suppl_publ_number"@en ;
    cif-:_definition.id "_journal.suppl_publ_number"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Number of the supplementary publication."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "suppl_publ_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal.suppl_publ_pages a owl:Class ;
    :prefLabel "_journal.suppl_publ_pages"@en ;
    cif-:_alias.definition_id "_journal_suppl_publ_pages"@en ;
    cif-:_definition.id "_journal.suppl_publ_pages"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of pages in the supplementary publication."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "suppl_publ_pages"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_journal.validation_number a owl:Class ;
    :prefLabel "_journal.validation_number"@en ;
    cif-:_definition.id "_journal.validation_number"@en ;
    cif-:_definition.update "2013-01-23"@en ;
    cif-:_description.text """
    Data validation number assigned to journal."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "validation_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_journal.volume a owl:Class ;
    :prefLabel "_journal.volume"@en ;
    cif-:_alias.definition_id "_journal_volume"@en ;
    cif-:_definition.id "_journal.volume"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Volume number of the publication."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "volume"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_journal.year a owl:Class ;
    :prefLabel "_journal.year"@en ;
    cif-:_alias.definition_id "_journal_year"@en ;
    cif-:_definition.id "_journal.year"@en ;
    cif-:_definition.update "2021-11-14"@en ;
    cif-:_description.text """
    Year of the publication."""@en ;
    cif-:_name.category_id "journal"@en ;
    cif-:_name.object_id "year"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :JOURNAL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_journal_coeditor.address a owl:Class ;
    :prefLabel "_journal_coeditor.address"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_address', '_journal.coeditor_address']"@en ;
    cif-:_definition.id "_journal_coeditor.address"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The postal address of the coeditor."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "address"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_coeditor.code a owl:Class ;
    :prefLabel "_journal_coeditor.code"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_code', '_journal.coeditor_code']"@en ;
    cif-:_definition.id "_journal_coeditor.code"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The coeditor identifier."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_coeditor.email a owl:Class ;
    :prefLabel "_journal_coeditor.email"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_email', '_journal.coeditor_email']"@en ;
    cif-:_definition.id "_journal_coeditor.email"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The email address of the coeditor."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "email"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_coeditor.fax a owl:Class ;
    :prefLabel "_journal_coeditor.fax"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_fax', '_journal.coeditor_fax']"@en ;
    cif-:_definition.id "_journal_coeditor.fax"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The fax number of the coeditor."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "fax"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_coeditor.name a owl:Class ;
    :prefLabel "_journal_coeditor.name"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_name', '_journal.coeditor_name']"@en ;
    cif-:_definition.id "_journal_coeditor.name"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The name of the coeditor."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_coeditor.notes a owl:Class ;
    :prefLabel "_journal_coeditor.notes"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_notes', '_journal.coeditor_notes']"@en ;
    cif-:_definition.id "_journal_coeditor.notes"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Notes on coeditor interaction wrt this publication."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "notes"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_coeditor.phone a owl:Class ;
    :prefLabel "_journal_coeditor.phone"@en ;
    cif-:_alias.definition_id "['_journal_coeditor_phone', '_journal.coeditor_phone']"@en ;
    cif-:_definition.id "_journal_coeditor.phone"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    The phone number of the coeditor."""@en ;
    cif-:_name.category_id "journal_coeditor"@en ;
    cif-:_name.object_id "phone"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_COEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_date.accepted a owl:Class ;
    :prefLabel "_journal_date.accepted"@en ;
    cif-:_alias.definition_id "['_journal_date_accepted', '_journal.date_accepted']"@en ;
    cif-:_definition.id "_journal_date.accepted"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was accepted."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "accepted"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.from_coeditor a owl:Class ;
    :prefLabel "_journal_date.from_coeditor"@en ;
    cif-:_alias.definition_id "['_journal_date_from_coeditor', '_journal.date_from_coeditor']"@en ;
    cif-:_definition.id "_journal_date.from_coeditor"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was received from the coeditor."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "from_coeditor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.printers_final a owl:Class ;
    :prefLabel "_journal_date.printers_final"@en ;
    cif-:_alias.definition_id "['_journal_date_printers_final', '_journal.date_printers_final']"@en ;
    cif-:_definition.id "_journal_date.printers_final"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was last sent to the printers."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "printers_final"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.printers_first a owl:Class ;
    :prefLabel "_journal_date.printers_first"@en ;
    cif-:_alias.definition_id "['_journal_date_printers_first', '_journal.date_printers_first']"@en ;
    cif-:_definition.id "_journal_date.printers_first"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was first sent to the printers."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "printers_first"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.proofs_in a owl:Class ;
    :prefLabel "_journal_date.proofs_in"@en ;
    cif-:_alias.definition_id "['_journal_date_proofs_in', '_journal.date_proofs_in']"@en ;
    cif-:_definition.id "_journal_date.proofs_in"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication proofs were received."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "proofs_in"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.proofs_out a owl:Class ;
    :prefLabel "_journal_date.proofs_out"@en ;
    cif-:_alias.definition_id "['_journal_date_proofs_out', '_journal.date_proofs_out']"@en ;
    cif-:_definition.id "_journal_date.proofs_out"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication proofs were sent out."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "proofs_out"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.recd_copyright a owl:Class ;
    :prefLabel "_journal_date.recd_copyright"@en ;
    cif-:_alias.definition_id "['_journal_date_recd_copyright', '_journal.date_recd_copyright']"@en ;
    cif-:_definition.id "_journal_date.recd_copyright"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the completed copyright was received."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "recd_copyright"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.recd_electronic a owl:Class ;
    :prefLabel "_journal_date.recd_electronic"@en ;
    cif-:_alias.definition_id "['_journal_date_recd_electronic', '_journal.date_recd_electronic']"@en ;
    cif-:_definition.id "_journal_date.recd_electronic"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was received electronically."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "recd_electronic"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.recd_hard_copy a owl:Class ;
    :prefLabel "_journal_date.recd_hard_copy"@en ;
    cif-:_alias.definition_id "['_journal_date_recd_hard_copy', '_journal.date_recd_hard_copy']"@en ;
    cif-:_definition.id "_journal_date.recd_hard_copy"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was received as hard copy."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "recd_hard_copy"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_date.to_coeditor a owl:Class ;
    :prefLabel "_journal_date.to_coeditor"@en ;
    cif-:_alias.definition_id "['_journal_date_to_coeditor', '_journal.date_to_coeditor']"@en ;
    cif-:_definition.id "_journal_date.to_coeditor"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Date when the publication was sent to the coeditor."""@en ;
    cif-:_name.category_id "journal_date"@en ;
    cif-:_name.object_id "to_coeditor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Date"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_DATE,
        cif-:Date,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_journal_index.id a owl:Class ;
    :prefLabel "_journal_index.id"@en ;
    cif-:_definition.id "_journal_index.id"@en ;
    cif-:_definition.update "2023-07-13"@en ;
    cif-:_description.text """
    Unique identifier for a journal index entry."""@en ;
    cif-:_name.category_id "journal_index"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL_INDEX,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_journal_index.subterm a owl:Class ;
    :prefLabel "_journal_index.subterm"@en ;
    cif-:_alias.definition_id "_journal_index_subterm"@en ;
    cif-:_definition.id "_journal_index.subterm"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Sub-term index assigned for the publication."""@en ;
    cif-:_name.category_id "journal_index"@en ;
    cif-:_name.object_id "subterm"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL_INDEX,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_journal_index.term a owl:Class ;
    :prefLabel "_journal_index.term"@en ;
    cif-:_alias.definition_id "_journal_index_term"@en ;
    cif-:_definition.id "_journal_index.term"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Term index assigned for the publication."""@en ;
    cif-:_name.category_id "journal_index"@en ;
    cif-:_name.object_id "term"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL_INDEX,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Text .

:_journal_index.type a owl:Class ;
    :prefLabel "_journal_index.type"@en ;
    cif-:_alias.definition_id "_journal_index_type"@en ;
    cif-:_definition.id "_journal_index.type"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Type of index assigned for the publication."""@en ;
    cif-:_enumeration.default "O"@en ;
    cif-:_enumeration_set.detail "['Organic formula index.', 'Inorganic formula index.', 'Metal-organic formula index.', 'Subject index.']"@en ;
    cif-:_enumeration_set.state "['O', 'I', 'M', 'S']"@en ;
    cif-:_name.category_id "journal_index"@en ;
    cif-:_name.object_id "type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :JOURNAL_INDEX,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_journal_techeditor.address a owl:Class ;
    :prefLabel "_journal_techeditor.address"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_address', '_journal.techeditor_address']"@en ;
    cif-:_definition.id "_journal_techeditor.address"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Postal address of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "address"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_techeditor.code a owl:Class ;
    :prefLabel "_journal_techeditor.code"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_code', '_journal.techeditor_code']"@en ;
    cif-:_definition.id "_journal_techeditor.code"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Code of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_techeditor.email a owl:Class ;
    :prefLabel "_journal_techeditor.email"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_email', '_journal.techeditor_email']"@en ;
    cif-:_definition.id "_journal_techeditor.email"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Email address of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "email"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_techeditor.fax a owl:Class ;
    :prefLabel "_journal_techeditor.fax"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_fax', '_journal.techeditor_fax']"@en ;
    cif-:_definition.id "_journal_techeditor.fax"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Fax number of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "fax"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_techeditor.name a owl:Class ;
    :prefLabel "_journal_techeditor.name"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_name', '_journal.techeditor_name']"@en ;
    cif-:_definition.id "_journal_techeditor.name"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Name of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_techeditor.notes a owl:Class ;
    :prefLabel "_journal_techeditor.notes"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_notes', '_journal.techeditor_notes']"@en ;
    cif-:_definition.id "_journal_techeditor.notes"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Notes of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "notes"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_journal_techeditor.phone a owl:Class ;
    :prefLabel "_journal_techeditor.phone"@en ;
    cif-:_alias.definition_id "['_journal_techeditor_phone', '_journal.techeditor_phone']"@en ;
    cif-:_definition.id "_journal_techeditor.phone"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Phone number of the technical editor for this publication."""@en ;
    cif-:_name.category_id "journal_techeditor"@en ;
    cif-:_name.object_id "phone"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :JOURNAL_TECHEDITOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_model_site.ADP_eigenvalues a owl:Class ;
    :prefLabel "_model_site.ADP_eigenvalues"@en ;
    cif-:_definition.id "_model_site.ADP_eigenvalues"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    The set of three ADP eigenvalues for the associated eigenvectors
    given by _model_site.ADP_eigenvectors. The eigenvalues are
    sorted in order of magnitude with the largest first."""@en ;
    cif-:_method.expression """
    A    =  _cell.orthogonal_matrix
    U    =  A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2)
    _model_site.ADP_eigenvalues  =  Eigen( U )[:,0]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "ADP_eigenvalues"@en ;
    cif-:_type.container "Array"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Array,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real .

:_model_site.ADP_eigenvalues_su a owl:Class ;
    :prefLabel "_model_site.ADP_eigenvalues_su"@en ;
    cif-:_definition.id "_model_site.ADP_eigenvalues_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _model_site.ADP_eigenvalues."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_model_site.ADP_eigenvalues"@en ;
    cif-:_name.object_id "ADP_eigenvalues_su"@en ;
    cif-:_type.container "Array"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Array,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_model_site.ADP_eigenvectors a owl:Class ;
    :prefLabel "_model_site.ADP_eigenvectors"@en ;
    cif-:_definition.id "_model_site.ADP_eigenvectors"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    The set of three ADP eigenvectors corresponding to the values
    given in _model_site.ADP_eigenvalues. The eigenvectors are
    contained in the rows of a matrix ordered from top to bottom
    in order largest to smallest corresponding eigenvalue. The
    eigenvector elements are direction cosines to the orthogonal
    axes X,Y,Z."""@en ;
    cif-:_method.expression """
    A    =  _cell.orthogonal_matrix
    U    =  A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2)
    _model_site.ADP_eigenvectors  =  Eigen( U )[:,1:4]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "ADP_eigenvectors"@en ;
    cif-:_type.container "Array"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Array,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real .

:_model_site.ADP_eigenvectors_su a owl:Class ;
    :prefLabel "_model_site.ADP_eigenvectors_su"@en ;
    cif-:_definition.id "_model_site.ADP_eigenvectors_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _model_site.ADP_eigenvectors."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_model_site.ADP_eigenvectors"@en ;
    cif-:_name.object_id "ADP_eigenvectors_su"@en ;
    cif-:_type.container "Array"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstrom_squared"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Array,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_model_site.ADP_matrix_beta a owl:Class ;
    :prefLabel "_model_site.ADP_matrix_beta"@en ;
    cif-:_definition.id "_model_site.ADP_matrix_beta"@en ;
    cif-:_definition.update "2021-09-24"@en ;
    cif-:_description.text """
    Matrix of dimensionless anisotropic atomic displacement parameters."""@en ;
    cif-:_method.expression """
    with m as model_site
    a = atom_site[m.label]
    s = space_group_symop[SymKey(m.symop)]

    _model_site.ADP_matrix_beta =  s.R * a.matrix_beta * s.RT"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "ADP_matrix_beta"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_model_site.ADP_matrix_beta_su a owl:Class ;
    :prefLabel "_model_site.ADP_matrix_beta_su"@en ;
    cif-:_definition.id "_model_site.ADP_matrix_beta_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _model_site.ADP_matrix_beta."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_model_site.ADP_matrix_beta"@en ;
    cif-:_name.object_id "ADP_matrix_beta_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_model_site.Cartn_xyz a owl:Class ;
    :prefLabel "_model_site.Cartn_xyz"@en ;
    cif-:_definition.id "_model_site.Cartn_xyz"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    Vector of Cartesian (orthogonal angstrom) atom site coordinates."""@en ;
    cif-:_method.expression """
     With  m  as  model_site

    _model_site.Cartn_xyz =  _atom_sites_Cartn_transform.matrix * m.fract_xyz"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "Cartn_xyz"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_model_site.Cartn_xyz_su a owl:Class ;
    :prefLabel "_model_site.Cartn_xyz_su"@en ;
    cif-:_definition.id "_model_site.Cartn_xyz_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _model_site.Cartn_xyz."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_model_site.Cartn_xyz"@en ;
    cif-:_name.object_id "Cartn_xyz_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_model_site.display_colour a owl:Class ;
    :prefLabel "_model_site.display_colour"@en ;
    cif-:_definition.id "_model_site.display_colour"@en ;
    cif-:_definition.update "2023-02-06"@en ;
    cif-:_description.text """
    Display colour code assigned to this atom site. Note that the
    possible colours are enumerated in the colour_RGB list, and
    the default code is enumerated in the colour_hue list."""@en ;
    cif-:_enumeration.def_index_id "_model_site.type_symbol"@en ;
    cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ;
    cif-:_enumeration_default.value "['white', 'blue_light', 'white', '?', '?', '?', '?', '?', '?', 'grey_steel', 'blue', 'red', 'red', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'yellow', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'yellow', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?']"@en ;
    cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[   .,   .,   . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ;
    cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "display_colour"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_model_site.fract_xyz a owl:Class ;
    :prefLabel "_model_site.fract_xyz"@en ;
    cif-:_definition.id "_model_site.fract_xyz"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Vector of fractional atom site coordinates."""@en ;
    cif-:_method.expression """
        With  m  as  model_site

                      xyz =  _atom_site[m.label].fract_xyz

    _model_site.fract_xyz =  SymEquiv(m.symop, xyz)"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "fract_xyz"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Derived,
        cif-:Matrix,
        cif-:Measurand,
        cif-:Real .

:_model_site.fract_xyz_su a owl:Class ;
    :prefLabel "_model_site.fract_xyz_su"@en ;
    cif-:_definition.id "_model_site.fract_xyz_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _model_site.fract_xyz."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_model_site.fract_xyz"@en ;
    cif-:_name.object_id "fract_xyz_su"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Matrix,
        cif-:Real,
        cif-:Related,
        cif-:SU .

:_model_site.id a owl:Class ;
    :prefLabel "_model_site.id"@en ;
    cif-:_definition.id "_model_site.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    An identifier for the model site that is unique within its loop."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Derived,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_model_site.index a owl:Class ;
    :prefLabel "_model_site.index"@en ;
    cif-:_definition.id "_model_site.index"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Index number of an atomic site in the connected molecule."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "index"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_model_site.label a owl:Class ;
    :prefLabel "_model_site.label"@en ;
    cif-:_definition.id "_model_site.label"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Code identifies a site in the ATOM_SITE category of data."""@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_atom_site.label"@en ;
    cif-:_name.object_id "label"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_model_site.mole_index a owl:Class ;
    :prefLabel "_model_site.mole_index"@en ;
    cif-:_definition.id "_model_site.mole_index"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Index number of distinct molecules in the cell, not related by symmetry."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "mole_index"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_model_site.radius_bond a owl:Class ;
    :prefLabel "_model_site.radius_bond"@en ;
    cif-:_definition.id "_model_site.radius_bond"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Atomic radius of atom located at this site."""@en ;
    cif-:_enumeration.range "0.1:"@en ;
    cif-:_method.expression """
     With  m  as  model_site

    _model_site.radius_bond =  _atom_type[m.type_symbol].radius_bond"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "radius_bond"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_model_site.radius_contact a owl:Class ;
    :prefLabel "_model_site.radius_contact"@en ;
    cif-:_definition.id "_model_site.radius_contact"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Atomic contact radius of atom specie located at this site."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_method.expression """
     With  m  as  model_site

    _model_site.radius_contact =  _atom_type[m.type_symbol].radius_contact"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "radius_contact"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_model_site.symop a owl:Class ;
    :prefLabel "_model_site.symop"@en ;
    cif-:_definition.id "_model_site.symop"@en ;
    cif-:_definition.update "2023-06-19"@en ;
    cif-:_description.text """
     Data item specifying the symmetry operation codes applied to the atom
     sites involved in a specific geometric configuration.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match
         a number given in _space_group_symop.id (or one of its
         aliases, such as _symmetry_equiv_pos_site_id).

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z"""@en ;
    cif-:_description_example.case "['4', '7_645', '.']"@en ;
    cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ;
    cif-:_enumeration.default "1_555"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.object_id "symop"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Symop"@en ;
    cif-:_type.purpose "Composite"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Composite,
        cif-:Derived,
        cif-:Single,
        cif-:Symop .

:_model_site.type_symbol a owl:Class ;
    :prefLabel "_model_site.type_symbol"@en ;
    cif-:_definition.id "_model_site.type_symbol"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code to identify the atom specie(s) occupying this site."""@en ;
    cif-:_method.expression """
    _model_site.type_symbol  =   AtomType ( _model_site.label )"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "model_site"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "type_symbol"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :MODEL_SITE,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_publ.contact_letter a owl:Class ;
    :prefLabel "_publ.contact_letter"@en ;
    cif-:_alias.definition_id "_publ_contact_letter"@en ;
    cif-:_definition.id "_publ.contact_letter"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    A letter submitted to the journal editor by the contact author."""@en ;
    cif-:_name.category_id "publ"@en ;
    cif-:_name.object_id "contact_letter"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_author.address a owl:Class ;
    :prefLabel "_publ_author.address"@en ;
    cif-:_alias.definition_id "_publ_author_address"@en ;
    cif-:_definition.id "_publ_author.address"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    The address of a publication author. If there is more than one
    author, this will be looped with _publ_author.name."""@en ;
    cif-:_description_example.case """
    Department
    Institute
    Street
    City and postcode
    COUNTRY"""@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "address"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_author.email a owl:Class ;
    :prefLabel "_publ_author.email"@en ;
    cif-:_alias.definition_id "_publ_author_email"@en ;
    cif-:_definition.id "_publ_author.email"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    The e-mail address of a publication author. If there is more
    than one author, this will be looped with _publ_author.name.
    The format of e-mail addresses is given in Section 3.4, Address
    Specification, of Internet Message Format, RFC 2822, P. Resnick
    (Editor), Network Standards Group, April 2001."""@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "email"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_author.footnote a owl:Class ;
    :prefLabel "_publ_author.footnote"@en ;
    cif-:_alias.definition_id "_publ_author_footnote"@en ;
    cif-:_definition.id "_publ_author.footnote"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    A footnote accompanying an author's name in the list of authors
    of a paper. Typically indicates sabbatical address, additional
    affiliations or date of decease."""@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "footnote"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_author.id a owl:Class ;
    :prefLabel "_publ_author.id"@en ;
    cif-:_definition.id "_publ_author.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Arbitrary identifier for this author."""@en ;
    cif-:_method.expression """
    _enumeration.default = Unique_id(publ_author.id)"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Key,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_publ_author.id_IUCr a owl:Class ;
    :prefLabel "_publ_author.id_IUCr"@en ;
    cif-:_alias.definition_id "_publ_author_id_IUCr"@en ;
    cif-:_definition.id "_publ_author.id_IUCr"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Identifier in the IUCr contact database of a publication
    author. This identifier may be available from the World
    Directory of Crystallographers (http://wdc.iucr.org)."""@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "id_IUCr"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_publ_author.id_ORCID a owl:Class ;
    :prefLabel "_publ_author.id_ORCID"@en ;
    cif-:_alias.definition_id "_publ_author_id_ORCID"@en ;
    cif-:_definition.id "_publ_author.id_ORCID"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Identifier in the ORCID Registry of a publication
    author. ORCID is an open, non-profit, community-driven
    service to provide a registry of unique researcher
    identifiers (https://orcid.org/)."""@en ;
    cif-:_description_example.case "0000-0003-0391-0002"@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "id_ORCID"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_publ_author.id_audit a owl:Class ;
    :prefLabel "_publ_author.id_audit"@en ;
    cif-:_definition.id "_publ_author.id_audit"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Identifier corresponding to this author in the AUDIT_AUTHOR category list,
    if present."""@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.linked_item_id "_audit_author.id"@en ;
    cif-:_name.object_id "id_audit"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_publ_author.name a owl:Class ;
    :prefLabel "_publ_author.name"@en ;
    cif-:_alias.definition_id "_publ_author_name"@en ;
    cif-:_definition.id "_publ_author.name"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    The name of a publication author. If there are multiple authors,
    this will be looped with _publ_author.address. The family
    name(s), followed by a comma and including any dynastic
    components, precedes the first names or initials. For authors
    with only one name, provide the full name without abbreviation."""@en ;
    cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']"@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_author.phone a owl:Class ;
    :prefLabel "_publ_author.phone"@en ;
    cif-:_alias.definition_id "_publ_author_phone"@en ;
    cif-:_definition.id "_publ_author.phone"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    Telephone number of the author submitting the manuscript and
    data block.

    The recommended style starts with the international dialing
    prefix, followed by the area code in parentheses, followed by the
    local number and any extension number prefixed by 'x',
    with no spaces. The earlier convention of including
    the international dialing prefix in parentheses is no longer
    recommended."""@en ;
    cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ;
    cif-:_name.category_id "publ_author"@en ;
    cif-:_name.object_id "phone"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_body.contents a owl:Class ;
    :prefLabel "_publ_body.contents"@en ;
    cif-:_alias.definition_id "_publ_body_contents"@en ;
    cif-:_definition.id "_publ_body.contents"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    A text section of a submitted paper."""@en ;
    cif-:_name.category_id "publ_body"@en ;
    cif-:_name.object_id "contents"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_BODY,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_body.element a owl:Class ;
    :prefLabel "_publ_body.element"@en ;
    cif-:_alias.definition_id "_publ_body_element"@en ;
    cif-:_definition.id "_publ_body.element"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The functional role of the associated text section."""@en ;
    cif-:_enumeration.default "section"@en ;
    cif-:_enumeration_set.state "['section', 'subsection', 'subsubsection', 'appendix', 'footnote']"@en ;
    cif-:_name.category_id "publ_body"@en ;
    cif-:_name.object_id "element"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :PUBL_BODY,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_publ_body.format a owl:Class ;
    :prefLabel "_publ_body.format"@en ;
    cif-:_alias.definition_id "_publ_body_format"@en ;
    cif-:_definition.id "_publ_body.format"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Enumerated state indicating the appropriate typesetting
    conventions for accented characters and special symbols
    in the text section."""@en ;
    cif-:_enumeration.default "cif"@en ;
    cif-:_enumeration_set.detail "['No coding for special symbols.', 'CIF convention.', 'LaTeX.', 'Rich Text Format.', 'SGML (ISO 8879).', 'TeX.', 'troff or nroff.']"@en ;
    cif-:_enumeration_set.state "['ascii', 'cif', 'latex', 'rtf', 'sgml', 'tex', 'troff']"@en ;
    cif-:_name.category_id "publ_body"@en ;
    cif-:_name.object_id "format"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :PUBL_BODY,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_publ_body.label a owl:Class ;
    :prefLabel "_publ_body.label"@en ;
    cif-:_alias.definition_id "_publ_body_label"@en ;
    cif-:_definition.id "_publ_body.label"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Unique identifier for each part of the body of the paper."""@en ;
    cif-:_description_example.case "['1', '1.1', '2.1.3']"@en ;
    cif-:_name.category_id "publ_body"@en ;
    cif-:_name.object_id "label"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :PUBL_BODY,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_publ_body.title a owl:Class ;
    :prefLabel "_publ_body.title"@en ;
    cif-:_alias.definition_id "_publ_body_title"@en ;
    cif-:_definition.id "_publ_body.title"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Title of the associated section of text."""@en ;
    cif-:_name.category_id "publ_body"@en ;
    cif-:_name.object_id "title"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_BODY,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_contact_author.address a owl:Class ;
    :prefLabel "_publ_contact_author.address"@en ;
    cif-:_alias.definition_id "['_publ_contact_author_address', '_publ.contact_author_address']"@en ;
    cif-:_definition.id "_publ_contact_author.address"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The address of the author submitting the manuscript and
    data block. This is the person contacted by the journal
    editorial staff."""@en ;
    cif-:_description_example.case """
    Department of Chemistry and Biochemistry
    University of Guelph
    Ontario
    Canada
    N1G 2W1"""@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "address"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_contact_author.email a owl:Class ;
    :prefLabel "_publ_contact_author.email"@en ;
    cif-:_alias.definition_id "['_publ_contact_author_email', '_publ.contact_author_email']"@en ;
    cif-:_definition.id "_publ_contact_author.email"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    E-mail address in a form recognizable to international networks.
    The format of e-mail addresses is given in Section 3.4, Address
    Specification, of Internet Message Format, RFC 2822, P. Resnick
    (Editor), Network Standards Group, April 2001."""@en ;
    cif-:_description_example.case "['name@host.domain.country', 'banjo.patterson@gulgong.edu.au']"@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "email"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_contact_author.fax a owl:Class ;
    :prefLabel "_publ_contact_author.fax"@en ;
    cif-:_alias.definition_id "['_publ_contact_author_fax', '_publ.contact_author_fax']"@en ;
    cif-:_definition.id "_publ_contact_author.fax"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Facsimile telephone number of the author submitting the manuscript
    and data block.
    The recommended style is the international dialing prefix, followed
    by the area code in parentheses, followed by the local number with
    no spaces. The earlier convention of including the international
    dialing prefix in parentheses is no longer recommended."""@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "fax"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_contact_author.id a owl:Class ;
    :prefLabel "_publ_contact_author.id"@en ;
    cif-:_definition.id "_publ_contact_author.id"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Arbitrary identifier for this author."""@en ;
    cif-:_method.expression """
    with pca as publ_contact_author
    count = 0
    target = ''
    loop pa as publ_author {
        if (pca.name == pa.name) {
            count++
            target = pa.id
            }
        }
    if (count == 1) {
        _enumeration.default = target
        }
    else {
        _enumeration.default = missing
    }"""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.linked_item_id "_publ_author.id"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_publ_contact_author.id_IUCr a owl:Class ;
    :prefLabel "_publ_contact_author.id_IUCr"@en ;
    cif-:_alias.definition_id "_publ_contact_author_id_IUCr"@en ;
    cif-:_definition.id "_publ_contact_author.id_IUCr"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Identifier in the IUCr contact database of the author submitting
    the manuscript and data block. This identifier may be available
    from the World Directory of Crystallographers (https://wdc.iucr.org/)."""@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "id_IUCr"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Word .

:_publ_contact_author.id_ORCID a owl:Class ;
    :prefLabel "_publ_contact_author.id_ORCID"@en ;
    cif-:_alias.definition_id "_publ_contact_author_id_ORCID"@en ;
    cif-:_definition.id "_publ_contact_author.id_ORCID"@en ;
    cif-:_definition.update "2023-02-02"@en ;
    cif-:_description.text """
    Identifier in the ORCID Registry of the author submitting
    the manuscript and data block. ORCID is an open, non-profit,
    community-driven service to provide a registry of unique
    researcher identifiers (https://orcid.org/)."""@en ;
    cif-:_description_example.case "0000-0003-0391-0002"@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "id_ORCID"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Code,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single .

:_publ_contact_author.name a owl:Class ;
    :prefLabel "_publ_contact_author.name"@en ;
    cif-:_alias.definition_id "['_publ_contact_author_name', '_publ.contact_author', '_publ_contact_author', '_publ.contact_author_name']"@en ;
    cif-:_definition.id "_publ_contact_author.name"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The name of the author(s) submitting the manuscript and
    data block. This is the person contacted by the journal
    editorial staff."""@en ;
    cif-:_description_example.case "Professor George Ferguson"@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_contact_author.phone a owl:Class ;
    :prefLabel "_publ_contact_author.phone"@en ;
    cif-:_alias.definition_id "['_publ_contact_author_phone', '_publ.contact_author_phone']"@en ;
    cif-:_definition.id "_publ_contact_author.phone"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Telephone number of author submitting the manuscript and data block.
    The recommended style is the international dialing prefix,
    followed by the area code in parentheses, followed by the
    local number and any extension number prefixed by 'x', with
    no spaces. The earlier convention of including the international
    dialing prefix in parentheses is no longer recommended."""@en ;
    cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ;
    cif-:_name.category_id "publ_contact_author"@en ;
    cif-:_name.object_id "phone"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_CONTACT_AUTHOR,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_manuscript.creation a owl:Class ;
    :prefLabel "_publ_manuscript.creation"@en ;
    cif-:_alias.definition_id "['_publ_manuscript_creation', '_publ.manuscript_creation']"@en ;
    cif-:_definition.id "_publ_manuscript.creation"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    A description of the word processor package and computer used to
    create the manuscript stored as _publ_manuscript.processed."""@en ;
    cif-:_name.category_id "publ_manuscript"@en ;
    cif-:_name.object_id "creation"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_manuscript.processed a owl:Class ;
    :prefLabel "_publ_manuscript.processed"@en ;
    cif-:_alias.definition_id "['_publ_manuscript_processed', '_publ.manuscript_processed']"@en ;
    cif-:_definition.id "_publ_manuscript.processed"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The full manuscript of a paper (excluding possibly the figures
    and the tables) output in ASCII characters from a word processor.
    Information about the generation of this data item must be
    specified in the data item _publ_manuscript.creation."""@en ;
    cif-:_name.category_id "publ_manuscript"@en ;
    cif-:_name.object_id "processed"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_manuscript.text a owl:Class ;
    :prefLabel "_publ_manuscript.text"@en ;
    cif-:_alias.definition_id "['_publ_manuscript_text', '_publ.manuscript_text']"@en ;
    cif-:_definition.id "_publ_manuscript.text"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The full manuscript of a paper (excluding figures and possibly
    the tables) output as standard ASCII text."""@en ;
    cif-:_name.category_id "publ_manuscript"@en ;
    cif-:_name.object_id "text"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_manuscript_incl_extra.defn a owl:Class ;
    :prefLabel "_publ_manuscript_incl_extra.defn"@en ;
    cif-:_alias.definition_id "['_publ_manuscript_incl_extra_defn', '_publ_manuscript_incl.extra_defn']"@en ;
    cif-:_definition.id "_publ_manuscript_incl_extra.defn"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Yes/No flags whether the corresponding data item marked for inclusion
    in a journal request list is a standard CIF definition or not."""@en ;
    cif-:_enumeration.default "yes"@en ;
    cif-:_enumeration_set.detail "['Include item in journal request list.', 'Include item in journal request list.', 'Exclude item in journal request list.', 'Exclude item in journal request list.']"@en ;
    cif-:_enumeration_set.state "['yes', 'y', 'no', 'n']"@en ;
    cif-:_name.category_id "publ_manuscript_incl_extra"@en ;
    cif-:_name.object_id "defn"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT_INCL_EXTRA,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_publ_manuscript_incl_extra.info a owl:Class ;
    :prefLabel "_publ_manuscript_incl_extra.info"@en ;
    cif-:_alias.definition_id "['_publ_manuscript_incl_extra_info', '_publ_manuscript_incl.extra_info']"@en ;
    cif-:_definition.id "_publ_manuscript_incl_extra.info"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    A short note indicating the reason why the author wishes the
    corresponding data item marked for inclusion in the journal
    request list to be published."""@en ;
    cif-:_name.category_id "publ_manuscript_incl_extra"@en ;
    cif-:_name.object_id "info"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT_INCL_EXTRA,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_manuscript_incl_extra.item a owl:Class ;
    :prefLabel "_publ_manuscript_incl_extra.item"@en ;
    cif-:_alias.definition_id "['_publ_manuscript_incl_extra_item', '_publ_manuscript_incl.extra_item']"@en ;
    cif-:_definition.id "_publ_manuscript_incl_extra.item"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The data name (i.e. Tag) of a specific data item included in the
    manuscript which is not normally requested by the journal. The values
    of this item are the extra data names (which MUST be enclosed
    in single quotes) that will be added to the journal request list."""@en ;
    cif-:_name.category_id "publ_manuscript_incl_extra"@en ;
    cif-:_name.object_id "item"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Tag"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT_INCL_EXTRA,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Tag .

:_publ_requested.category a owl:Class ;
    :prefLabel "_publ_requested.category"@en ;
    cif-:_alias.definition_id "['_publ_requested_category', '_publ.requested_category']"@en ;
    cif-:_definition.id "_publ_requested.category"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The category of paper submitted. For submission to Acta
    Crystallographica Section C or Acta Crystallographica
    Section E, ONLY those codes indicated for use with those
    journals should be used."""@en ;
    cif-:_enumeration.default "FA"@en ;
    cif-:_enumeration_set.detail "['Addenda and Errata (Acta C, Acta E).', 'CIF-access paper - inorganic (Acta C) (no longer in use).', 'CIF-access paper - metal-organic (Acta C) (no longer in use).', 'CIF-access paper - organic (Acta C)  (no longer in use).', 'Electronic submission - inorganic (Acta E).', 'Electronic submission - metal-organic (Acta E).', 'Electronic submission - organic (Acta E).', 'Full article.', 'Full submission - inorganic (Acta C).', 'Full submission - metal-organic (Acta C).', 'Full submission - organic (Acta C).', 'Research communications - inorganic compounds (Acta E).', 'Research communications - metal-organic compounds (Acta E).', 'Research communications - organic compounds (Acta E).', 'Data reports - inorganic compounds (Acta E).', 'Data reports - metal-organic compounds (Acta E).', 'Data reports - organic compounds (Acta E).', 'Inorganic compounds (Acta E).', 'Metal-organic compounds (Acta E).', 'Organic compounds (Acta E).', 'Short communication.']"@en ;
    cif-:_enumeration_set.state "['AD', 'CI', 'CM', 'CO', 'EI', 'EM', 'EO', 'FA', 'FI', 'FM', 'FO', 'GI', 'GM', 'GO', 'HI', 'HM', 'HO', 'QI', 'QM', 'QO', 'SC']"@en ;
    cif-:_name.category_id "publ_requested"@en ;
    cif-:_name.object_id "category"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :PUBL_REQUESTED,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_publ_requested.coeditor_name a owl:Class ;
    :prefLabel "_publ_requested.coeditor_name"@en ;
    cif-:_alias.definition_id "['_publ_requested_coeditor_name', '_publ.requested_coeditor_name']"@en ;
    cif-:_definition.id "_publ_requested.coeditor_name"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    The name of the coeditor whom the authors would like to
    process the submitted manuscript."""@en ;
    cif-:_name.category_id "publ_requested"@en ;
    cif-:_name.object_id "coeditor_name"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_REQUESTED,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_requested.journal a owl:Class ;
    :prefLabel "_publ_requested.journal"@en ;
    cif-:_alias.definition_id "['_publ_requested_journal', '_publ.requested_journal']"@en ;
    cif-:_definition.id "_publ_requested.journal"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Name of the journal to which the manuscript is being submitted."""@en ;
    cif-:_name.category_id "publ_requested"@en ;
    cif-:_name.object_id "journal"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_REQUESTED,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.abstract a owl:Class ;
    :prefLabel "_publ_section.abstract"@en ;
    cif-:_alias.definition_id "['_publ_section_abstract', '_publ.section_abstract']"@en ;
    cif-:_definition.id "_publ_section.abstract"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The abstract of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "abstract"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.acknowledgements a owl:Class ;
    :prefLabel "_publ_section.acknowledgements"@en ;
    cif-:_alias.definition_id "['_publ_section_acknowledgements', '_publ.section_acknowledgements']"@en ;
    cif-:_definition.id "_publ_section.acknowledgements"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The acknowledgements section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "acknowledgements"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.comment a owl:Class ;
    :prefLabel "_publ_section.comment"@en ;
    cif-:_alias.definition_id "['_publ_section_comment', '_publ.section_comment']"@en ;
    cif-:_definition.id "_publ_section.comment"@en ;
    cif-:_definition.update "2013-02-22"@en ;
    cif-:_description.text """
    The comment section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "comment"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.discussion a owl:Class ;
    :prefLabel "_publ_section.discussion"@en ;
    cif-:_alias.definition_id "['_publ_section_discussion', '_publ.section_discussion']"@en ;
    cif-:_definition.id "_publ_section.discussion"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The discussion section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "discussion"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.experimental a owl:Class ;
    :prefLabel "_publ_section.experimental"@en ;
    cif-:_alias.definition_id "['_publ_section_experimental', '_publ.section_experimental']"@en ;
    cif-:_definition.id "_publ_section.experimental"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The experimental section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "experimental"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.exptl_prep a owl:Class ;
    :prefLabel "_publ_section.exptl_prep"@en ;
    cif-:_alias.definition_id "['_publ_section_exptl_prep', '_publ.section_exptl_prep']"@en ;
    cif-:_definition.id "_publ_section.exptl_prep"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The experimental preparation section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "exptl_prep"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.exptl_refinement a owl:Class ;
    :prefLabel "_publ_section.exptl_refinement"@en ;
    cif-:_alias.definition_id "['_publ_section_exptl_refinement', '_publ.section_exptl_refinement']"@en ;
    cif-:_definition.id "_publ_section.exptl_refinement"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The experimental refinement section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "exptl_refinement"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.exptl_solution a owl:Class ;
    :prefLabel "_publ_section.exptl_solution"@en ;
    cif-:_alias.definition_id "['_publ_section_exptl_solution', '_publ.section_exptl_solution']"@en ;
    cif-:_definition.id "_publ_section.exptl_solution"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The experimental solution section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "exptl_solution"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.figure_captions a owl:Class ;
    :prefLabel "_publ_section.figure_captions"@en ;
    cif-:_alias.definition_id "['_publ_section_figure_captions', '_publ.section_figure_captions']"@en ;
    cif-:_definition.id "_publ_section.figure_captions"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The figure captions of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "figure_captions"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.introduction a owl:Class ;
    :prefLabel "_publ_section.introduction"@en ;
    cif-:_alias.definition_id "['_publ_section_introduction', '_publ.section_introduction']"@en ;
    cif-:_definition.id "_publ_section.introduction"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The introduction section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "introduction"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.keywords a owl:Class ;
    :prefLabel "_publ_section.keywords"@en ;
    cif-:_alias.definition_id "['_publ_section_keywords', '_publ.section_keywords']"@en ;
    cif-:_definition.id "_publ_section.keywords"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The keywords of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "keywords"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.references a owl:Class ;
    :prefLabel "_publ_section.references"@en ;
    cif-:_alias.definition_id "['_publ_section_references', '_publ.section_references']"@en ;
    cif-:_definition.id "_publ_section.references"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The references section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "references"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.related_literature a owl:Class ;
    :prefLabel "_publ_section.related_literature"@en ;
    cif-:_alias.definition_id "['_publ_section_related_literature', '_publ.section_related_literature']"@en ;
    cif-:_definition.id "_publ_section.related_literature"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The related literature section of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "related_literature"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.synopsis a owl:Class ;
    :prefLabel "_publ_section.synopsis"@en ;
    cif-:_alias.definition_id "['_publ_section_synopsis', '_publ.section_synopsis']"@en ;
    cif-:_definition.id "_publ_section.synopsis"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The synopsis of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "synopsis"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.table_legends a owl:Class ;
    :prefLabel "_publ_section.table_legends"@en ;
    cif-:_alias.definition_id "['_publ_section_table_legends', '_publ.section_table_legends']"@en ;
    cif-:_definition.id "_publ_section.table_legends"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The table legends of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "table_legends"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.title a owl:Class ;
    :prefLabel "_publ_section.title"@en ;
    cif-:_alias.definition_id "['_publ_section_title', '_publ.section_title']"@en ;
    cif-:_definition.id "_publ_section.title"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    The full title of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "title"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_publ_section.title_footnote a owl:Class ;
    :prefLabel "_publ_section.title_footnote"@en ;
    cif-:_alias.definition_id "['_publ_section_title_footnote', '_publ.section_title_footnote']"@en ;
    cif-:_definition.id "_publ_section.title_footnote"@en ;
    cif-:_definition.update "2012-11-29"@en ;
    cif-:_description.text """
    Footnote (if any) to the title of the submitted paper."""@en ;
    cif-:_name.category_id "publ_section"@en ;
    cif-:_name.object_id "title_footnote"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :PUBL_SECTION,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine.special_details a owl:Class ;
    :prefLabel "_refine.special_details"@en ;
    cif-:_alias.definition_id "['_refine_special_details', '_refine.details']"@en ;
    cif-:_definition.id "_refine.special_details"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Details of the refinement not specified by other data items."""@en ;
    cif-:_name.category_id "refine"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_diff.density_RMS a owl:Class ;
    :prefLabel "_refine_diff.density_RMS"@en ;
    cif-:_alias.definition_id "['_refine_diff_density_RMS', '_refine.diff_density_RMS']"@en ;
    cif-:_definition.id "_refine_diff.density_RMS"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Root mean square density value in a difference Fourier map.
    This value is measured with respect to the arithmetic mean
    density and is derived from summations over each grid point
    in the asymmetric unit of the cell. This quantity is useful
    for assessing the significance of *_min and *_max values,
    and also for defining suitable contour levels."""@en ;
    cif-:_enumeration.range "-100.0:100.0"@en ;
    cif-:_method.expression """
    # Default units. Applicable to x-ray, electron and gamma radiation.
    _units.code = "electrons_per_angstrom_cubed"

    If (_diffrn_radiation.probe == "neutron")
        _units.code = "femtometres_per_angstrom_cubed\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_diff"@en ;
    cif-:_name.object_id "density_RMS"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFINE_DIFF,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_diff.density_RMS_su a owl:Class ;
    :prefLabel "_refine_diff.density_RMS_su"@en ;
    cif-:_alias.definition_id "['_refine_diff_density_RMS_su', '_refine.diff_density_RMS_esd']"@en ;
    cif-:_definition.id "_refine_diff.density_RMS_su"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Standard uncertainty of the root mean square density value
    in a difference Fourier map."""@en ;
    cif-:_method.expression """
    # Default units. Applicable to x-ray, electron and gamma radiation.
    _units.code = "electrons_per_angstrom_cubed"

    If (_diffrn_radiation.probe == "neutron")
        _units.code = "femtometres_per_angstrom_cubed\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_diff"@en ;
    cif-:_name.linked_item_id "_refine_diff.density_RMS"@en ;
    cif-:_name.object_id "density_RMS_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFINE_DIFF,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_diff.density_max a owl:Class ;
    :prefLabel "_refine_diff.density_max"@en ;
    cif-:_alias.definition_id "['_refine_diff_density_max', '_refine.diff_density_max']"@en ;
    cif-:_definition.id "_refine_diff.density_max"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Maximum density value in a difference Fourier map."""@en ;
    cif-:_enumeration.range "-100.0:"@en ;
    cif-:_method.expression """
    # Default units. Applicable to x-ray, electron and gamma radiation.
    _units.code = "electrons_per_angstrom_cubed"

    If (_diffrn_radiation.probe == "neutron")
        _units.code = "femtometres_per_angstrom_cubed\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_diff"@en ;
    cif-:_name.object_id "density_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFINE_DIFF,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_diff.density_max_su a owl:Class ;
    :prefLabel "_refine_diff.density_max_su"@en ;
    cif-:_alias.definition_id "['_refine_diff_density_max_su', '_refine.diff_density_max_esd']"@en ;
    cif-:_definition.id "_refine_diff.density_max_su"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Standard uncertainty of the maximum density value
    in a difference Fourier map."""@en ;
    cif-:_method.expression """
    # Default units. Applicable to x-ray, electron and gamma radiation.
    _units.code = "electrons_per_angstrom_cubed"

    If (_diffrn_radiation.probe == "neutron")
        _units.code = "femtometres_per_angstrom_cubed\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_diff"@en ;
    cif-:_name.linked_item_id "_refine_diff.density_max"@en ;
    cif-:_name.object_id "density_max_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFINE_DIFF,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_diff.density_min a owl:Class ;
    :prefLabel "_refine_diff.density_min"@en ;
    cif-:_alias.definition_id "['_refine_diff_density_min', '_refine.diff_density_min']"@en ;
    cif-:_definition.id "_refine_diff.density_min"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Minimum density value in a difference Fourier map."""@en ;
    cif-:_enumeration.range ":100.0"@en ;
    cif-:_method.expression """
    # Default units. Applicable to x-ray, electron and gamma radiation.
    _units.code = "electrons_per_angstrom_cubed"

    If (_diffrn_radiation.probe == "neutron")
        _units.code = "femtometres_per_angstrom_cubed\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_diff"@en ;
    cif-:_name.object_id "density_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFINE_DIFF,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_diff.density_min_su a owl:Class ;
    :prefLabel "_refine_diff.density_min_su"@en ;
    cif-:_alias.definition_id "['_refine_diff_density_min_su', '_refine.diff_density_min_esd']"@en ;
    cif-:_definition.id "_refine_diff.density_min_su"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    Standard uncertainty of the minimum density value
    in a difference Fourier map."""@en ;
    cif-:_method.expression """
    # Default units. Applicable to x-ray, electron and gamma radiation.
    _units.code = "electrons_per_angstrom_cubed"

    If (_diffrn_radiation.probe == "neutron")
        _units.code = "femtometres_per_angstrom_cubed\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_diff"@en ;
    cif-:_name.linked_item_id "_refine_diff.density_min"@en ;
    cif-:_name.object_id "density_min_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFINE_DIFF,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.F_calc_details a owl:Class ;
    :prefLabel "_refine_ls.F_calc_details"@en ;
    cif-:_alias.definition_id "_refine_ls_F_calc_details"@en ;
    cif-:_definition.id "_refine_ls.F_calc_details"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Details concerning the evaluation of the structure factors
    using the expression given in _refine_ls.F_calc_formula."""@en ;
    cif-:_description_example.case "['\\n       Gaussian integration using 16 points', '\\n       Bessel functions expansion up to 5th order. Estimated accuracy of\\n       Bessel function better than 0.001 electrons']"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "F_calc_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_ls.F_calc_formula a owl:Class ;
    :prefLabel "_refine_ls.F_calc_formula"@en ;
    cif-:_alias.definition_id "_refine_ls_F_calc_formula"@en ;
    cif-:_definition.id "_refine_ls.F_calc_formula"@en ;
    cif-:_definition.update "2013-01-23"@en ;
    cif-:_description.text """
    Analytical expression used to calculate the structure factors."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "F_calc_formula"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_ls.F_calc_precision a owl:Class ;
    :prefLabel "_refine_ls.F_calc_precision"@en ;
    cif-:_alias.definition_id "_refine_ls_F_calc_precision"@en ;
    cif-:_definition.id "_refine_ls.F_calc_precision"@en ;
    cif-:_definition.update "2023-05-14"@en ;
    cif-:_description.text """
    Estimate of the precision resulting from the numerical
    approximations made during the evaluation of the structure
    factors using the expression _refine_ls.F_calc_formula
    following the method outlined in _refine_ls.F_calc_details."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "F_calc_precision"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.F_calc_precision_su a owl:Class ;
    :prefLabel "_refine_ls.F_calc_precision_su"@en ;
    cif-:_definition.id "_refine_ls.F_calc_precision_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refine_ls.F_calc_precision."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.F_calc_precision"@en ;
    cif-:_name.object_id "F_calc_precision_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.R_Fsqd_factor a owl:Class ;
    :prefLabel "_refine_ls.R_Fsqd_factor"@en ;
    cif-:_alias.definition_id "['_refine_ls_R_Fsqd_factor', '_refine.ls_R_Fsqd_factor_obs']"@en ;
    cif-:_definition.id "_refine_ls.R_Fsqd_factor"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor R(Fsqd), calculated on the squared amplitudes of the
    measured and calculated structure factors, for significantly intense
    reflections (satisfying _reflns.threshold_expression) and included in
    the refinement. The reflections also satisfy the resolution limits
    specified by _refine_ls.d_res_high and _refine_ls.d_res_low.

                         sum | F(meas_gt)^2^ - F(calc)^2^ |
              R(Fsqd) = ------------------------------------
                                 sum F(meas_gt)^2^

              F(meas_gt)^2^ = squares of the 'observed' structure-factor
              F(calc)^2^    = squares of the calculated structure-factor
              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "R_Fsqd_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.R_I_factor a owl:Class ;
    :prefLabel "_refine_ls.R_I_factor"@en ;
    cif-:_alias.definition_id "['_refine_ls_R_I_factor', '_refine.ls_R_I_factor_obs']"@en ;
    cif-:_definition.id "_refine_ls.R_I_factor"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor R(I) for significantly intense reflections (satisfying
    _reflns.threshold_expression) and included in the refinement. This is
    most often calculated in Rietveld refinements of powder data, where it
    is referred to as R~B~ or R~Bragg~.

                      sum | I(meas_gt) - I(calc) |
              R(I) =  -----------------------------
                             sum | I(meas_gt) |

              I(meas_gt) = the net 'observed' intensities
              I(calc)    = the net calculated intensities
              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "R_I_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.R_factor_all a owl:Class ;
    :prefLabel "_refine_ls.R_factor_all"@en ;
    cif-:_alias.definition_id "['_refine_ls_R_factor_all', '_refine.ls_R_factor_all']"@en ;
    cif-:_definition.id "_refine_ls.R_factor_all"@en ;
    cif-:_definition.update "2014-04-17"@en ;
    cif-:_description.text """
    Residual factor for all reflections satisfying the resolution limits
    specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is
    the conventional R factor. See also wR factor definitions.

                  sum | F(meas) - F(calc) |
              R = ------------------------
                        sum | F(meas) |

              F(meas) = the measured structure-factor amplitudes
              F(calc) = the calculated structure-factor amplitudes
              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    sumFdiff  =   0.
    sumFmeas  =   0.
    Loop r  as  refln  {
                  sumFdiff  +=   Abs(r.F_calc - r.F_meas)
                  sumFmeas  +=   Abs(r.F_meas)
                       }
        _refine_ls.R_factor_all  =   sumFdiff / sumFmeas"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "R_factor_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.R_factor_gt a owl:Class ;
    :prefLabel "_refine_ls.R_factor_gt"@en ;
    cif-:_alias.definition_id "['_refine_ls_R_factor_obs', '_refine_ls_R_factor_gt', '_refine.ls_R_factor_obs', '_refine.ls_R_factor_gt']"@en ;
    cif-:_definition.id "_refine_ls.R_factor_gt"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor for the reflections judged significantly intense
    (see _reflns.number_gt and _reflns.threshold_expression) and included
    in the refinement. The reflections also satisfy the resolution limits
    specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is
    the conventional R factor.

                  sum | F(meas_gt) - F(calc) |
              R = -----------------------------
                        sum | F(meas_gt) |

              F(meas_gt) = the 'observed' structure-factor amplitudes
              F(calc)    = the calculated structure-factor amplitudes
              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "R_factor_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.abs_structure_Flack a owl:Class ;
    :prefLabel "_refine_ls.abs_structure_Flack"@en ;
    cif-:_alias.definition_id "['_refine_ls_abs_structure_Flack', '_refine.ls_abs_structure_Flack']"@en ;
    cif-:_definition.id "_refine_ls.abs_structure_Flack"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    The measure of absolute structure as defined by Flack (1983).
    For centrosymmetric structures, the only permitted value, if
    the data item is present, is 'inapplicable', represented by '.' .
    For noncentrosymmetric structures, the value must lie in the
    99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a
    standard uncertainty (e.s.d.) u must be supplied. The
    _enumeration.range of 0.0:1.0 is correctly interpreted as
    meaning (0.0 - 3u) =< x =< (1.0 + 3u).
    Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "abs_structure_Flack"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.abs_structure_Flack_su a owl:Class ;
    :prefLabel "_refine_ls.abs_structure_Flack_su"@en ;
    cif-:_alias.definition_id "['_refine_ls_abs_structure_Flack_su', '_refine.ls_abs_structure_Flack_esd']"@en ;
    cif-:_definition.id "_refine_ls.abs_structure_Flack_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the measure of absolute structure
    as defined by Flack (1983)."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.abs_structure_Flack"@en ;
    cif-:_name.object_id "abs_structure_Flack_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.abs_structure_Rogers a owl:Class ;
    :prefLabel "_refine_ls.abs_structure_Rogers"@en ;
    cif-:_alias.definition_id "['_refine_ls_abs_structure_Rogers', '_refine.ls_abs_structure_Rogers']"@en ;
    cif-:_definition.id "_refine_ls.abs_structure_Rogers"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The measure of absolute structure as defined by Rogers (1981).
    The value must lie in the 99.97% Gaussian confidence interval
    -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must
    be supplied. The _enumeration.range of -1.0:1.0 is correctly
    interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u).
    Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741."""@en ;
    cif-:_enumeration.range "-1.0:1.0"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "abs_structure_Rogers"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.abs_structure_Rogers_su a owl:Class ;
    :prefLabel "_refine_ls.abs_structure_Rogers_su"@en ;
    cif-:_alias.definition_id "['_refine_ls_abs_structure_Rogers_su', '_refine.ls_abs_structure_Rogers_esd']"@en ;
    cif-:_definition.id "_refine_ls.abs_structure_Rogers_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the measure of absolute structure
    as defined by Rogers (1981)."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.abs_structure_Rogers"@en ;
    cif-:_name.object_id "abs_structure_Rogers_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.abs_structure_details a owl:Class ;
    :prefLabel "_refine_ls.abs_structure_details"@en ;
    cif-:_alias.definition_id "['_refine_ls_abs_structure_details', '_refine.ls_abs_structure_details']"@en ;
    cif-:_definition.id "_refine_ls.abs_structure_details"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Details on the absolute structure and how it was determined."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "abs_structure_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_ls.d_res_high a owl:Class ;
    :prefLabel "_refine_ls.d_res_high"@en ;
    cif-:_alias.definition_id "['_refine_ls_d_res_high', '_refine.ls_d_res_high']"@en ;
    cif-:_definition.id "_refine_ls.d_res_high"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Highest resolution for the reflections used in refinement.
    This corresponds to the smallest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "d_res_high"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.d_res_low a owl:Class ;
    :prefLabel "_refine_ls.d_res_low"@en ;
    cif-:_alias.definition_id "['_refine_ls_d_res_low', '_refine.ls_d_res_low']"@en ;
    cif-:_definition.id "_refine_ls.d_res_low"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Lowest resolution for the reflections used in refinement.
    This corresponds to the largest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "d_res_low"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.extinction_coef a owl:Class ;
    :prefLabel "_refine_ls.extinction_coef"@en ;
    cif-:_alias.definition_id "['_refine_ls_extinction_coef', '_refine.ls_extinction_coef']"@en ;
    cif-:_definition.id "_refine_ls.extinction_coef"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The extinction coefficient used to calculate the correction
    factor applied to the structure-factor data. The nature of the
    extinction coefficient is given in the definitions of
    _refine_ls.extinction_expression and _refine_ls.extinction_method.
    For the 'Zachariasen' method it is the r* value; for the
    'Becker-Coppens type 1 isotropic' method it is the 'g' value.
    For 'Becker-Coppens type 2 isotropic' corrections it is
    the 'rho' value. Note that the magnitude of these values is
    usually of the order of 10000.
    Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
          129-147, 148-153.
          Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
          Larson, A. C. (1967). Acta Cryst. 23, 664-665."""@en ;
    cif-:_description_example.case "3472(52)"@en ;
    cif-:_description_example.detail "Zachariasen coefficient r* = 0.347(5)e+04."@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "extinction_coef"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.extinction_coef_su a owl:Class ;
    :prefLabel "_refine_ls.extinction_coef_su"@en ;
    cif-:_alias.definition_id "['_refine_ls_extinction_coef_su', '_refine.ls_extinction_coef_esd']"@en ;
    cif-:_definition.id "_refine_ls.extinction_coef_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the extinction coefficient."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.extinction_coef"@en ;
    cif-:_name.object_id "extinction_coef_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.extinction_expression a owl:Class ;
    :prefLabel "_refine_ls.extinction_expression"@en ;
    cif-:_alias.definition_id "['_refine_ls_extinction_expression', '_refine.ls_extinction_expression']"@en ;
    cif-:_definition.id "_refine_ls.extinction_expression"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Description of or reference to the extinction-correction equation
    used to apply the data item  _refine_ls.extinction_coef. This
    information should be sufficient to reproduce the extinction-correction
    factors applied to the structure factors."""@en ;
    cif-:_description_example.case "Larson approach"@en ;
    cif-:_description_example.detail """
    Larson, A. C. (1970). "Crystallographic Computing", edited by
    F. R. Ahmed. Eq. (22) p. 292.  Copenhagen: Munksgaard."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "extinction_expression"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_ls.extinction_method a owl:Class ;
    :prefLabel "_refine_ls.extinction_method"@en ;
    cif-:_alias.definition_id "['_refine_ls_extinction_method', '_refine.ls_extinction_method']"@en ;
    cif-:_definition.id "_refine_ls.extinction_method"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Description of the extinction correction method applied with the
    data item _refine_ls.extinction_coef. This description should
    include information about the correction method, either 'Becker-
    Coppens' or 'Zachariasen'. The latter is sometimes referred to as
    the 'Larson' method even though it employs Zachariasen's formula.

    The Becker-Coppens procedure is referred to as 'type 1' when
    correcting secondary extinction dominated by the mosaic spread;
    as 'type 2' when secondary extinction is dominated by particle
    size and includes a primary extinction component; and as 'mixed'
    when there are types 1 and 2.

    For the Becker-Coppens method it is also necessary to set the
    mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the
    nature of the extinction as 'isotropic' or 'anisotropic'. Note
    that if either the 'mixed' or 'anisotropic' corrections are applied
    the multiple coefficients cannot be contained in the
    _refine_ls.extinction_coef and must be listed in _refine.special_details.

    Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.
          Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
          Larson, A. C. (1967). Acta Cryst. 23, 664-665."""@en ;
    cif-:_description_example.case "['Zachariasen', 'B-C type 2 Gaussian isotropic']"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "extinction_method"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_ls.goodness_of_fit_all a owl:Class ;
    :prefLabel "_refine_ls.goodness_of_fit_all"@en ;
    cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_all', '_refine.ls_goodness_of_fit_all']"@en ;
    cif-:_definition.id "_refine_ls.goodness_of_fit_all"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Least-squares goodness-of-fit parameter S for all reflections after
    the final cycle of refinement. Ideally, account should be taken of
    parameters restrained in the least squares.

             {  sum { w [ Y(meas) - Y(calc) ]^2^ }  }^1/2^
         S = { ------------------------------------ }
             {            Nref - Nparam             }

         Y(meas) = the measured coefficients
                   (see _refine_ls.structure_factor_coef)
         Y(calc) = the calculated coefficients
                   (see _refine_ls.structure_factor_coef)
         w       = the least-squares reflection weight
                   [1/(u^2^)]
         u       = standard uncertainty
         Nref   = the number of reflections used in the refinement
         Nparam = the number of refined parameters
         and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "goodness_of_fit_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.goodness_of_fit_all_su a owl:Class ;
    :prefLabel "_refine_ls.goodness_of_fit_all_su"@en ;
    cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_all_su', '_refine.ls_goodness_of_fit_all_esd']"@en ;
    cif-:_definition.id "_refine_ls.goodness_of_fit_all_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the least-squares goodness-of-fit
    parameter S for all reflections after the final cycle of refinement."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.goodness_of_fit_all"@en ;
    cif-:_name.object_id "goodness_of_fit_all_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.goodness_of_fit_gt a owl:Class ;
    :prefLabel "_refine_ls.goodness_of_fit_gt"@en ;
    cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_gt', '_refine_ls_goodness_of_fit_obs', '_refine.ls_goodness_of_fit_obs', '_refine.ls_goodness_of_fit_gt']"@en ;
    cif-:_definition.id "_refine_ls.goodness_of_fit_gt"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Least-squares goodness-of-fit parameter S for significantly
    intense reflections, (i.e. 'observed' reflections with values
    greater-than the threshold set in _reflns.threshold_expression),
    after the final cycle. Ideally, account should be taken of
    parameters restrained in the least-squares refinement.

             {  sum { w [ Y(meas_gt) - Y(calc) ]^2^ }  }^1/2^
         S = { --------------------------------------- }
             {           Nref - Nparam                 }

         Y(meas_gt)  = the 'observed' coefficients
                   (see _refine_ls.structure_factor_coef)
         Y(calc)     = the calculated coefficients
                   (see _refine_ls.structure_factor_coef)
         w       = the least-squares reflection weight
                   [1/(u^2^)]
         u       = standard uncertainty
         Nref   = the number of reflections used in the refinement
         Nparam = the number of refined parameters
         and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "goodness_of_fit_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.goodness_of_fit_gt_su a owl:Class ;
    :prefLabel "_refine_ls.goodness_of_fit_gt_su"@en ;
    cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_gt_su', '_refine.ls_goodness_of_fit_gt_esd', '_refine.ls_goodness_of_fit_obs_esd']"@en ;
    cif-:_definition.id "_refine_ls.goodness_of_fit_gt_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the least-squares goodness-of-fit
    parameter S for gt reflections after the final cycle of refinement."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.goodness_of_fit_gt"@en ;
    cif-:_name.object_id "goodness_of_fit_gt_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.goodness_of_fit_ref a owl:Class ;
    :prefLabel "_refine_ls.goodness_of_fit_ref"@en ;
    cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_ref', '_refine.ls_goodness_of_fit_ref']"@en ;
    cif-:_definition.id "_refine_ls.goodness_of_fit_ref"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Least-squares goodness-of-fit parameter S for those reflections
    included in the final cycle of refinement. Account should be
    taken of restrained parameters.

             {  sum { w [ Y(meas) - Y(calc) ]^2^ }  }^1/2^
         S = { ------------------------------------ }
             {            Nref - Nparam             }

         Y(meas) = the measured coefficients
                   (see _refine_ls.structure_factor_coef)
         Y(calc) = the calculated coefficients
                   (see _refine_ls.structure_factor_coef)
         w       = the least-squares reflection weight
                   [1/(u^2^)]
         u       = standard uncertainty
         Nref   = the number of reflections used in the refinement
         Nparam = the number of refined parameters
         and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "goodness_of_fit_ref"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.goodness_of_fit_ref_su a owl:Class ;
    :prefLabel "_refine_ls.goodness_of_fit_ref_su"@en ;
    cif-:_definition.id "_refine_ls.goodness_of_fit_ref_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refine_ls.goodness_of_fit_ref."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.goodness_of_fit_ref"@en ;
    cif-:_name.object_id "goodness_of_fit_ref_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.hydrogen_treatment a owl:Class ;
    :prefLabel "_refine_ls.hydrogen_treatment"@en ;
    cif-:_alias.definition_id "['_refine_ls_hydrogen_treatment', '_refine.ls_hydrogen_treatment']"@en ;
    cif-:_definition.id "_refine_ls.hydrogen_treatment"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Code identifying how hydrogen atoms were treated in the refinement."""@en ;
    cif-:_enumeration_set.detail "['\\n         Refined all H-atom parameters.', '\\n         Refined H-atom coordinates only.', '\\n         Refined H-atom Us only.', '\\n         No refinement of H-atom parameters.', '\\n         H-atom parameters constrained.', '\\n         H-atom parameters constrained for H on C, all H-atom parameters\\n         refined for H on heteroatoms.', '\\n         H-atom parameters constrained for H on C, refined H-atom coordinates\\n         only for H on heteroatoms.', \"\\n         H-atom parameters constrained for H on C, refined H-atom U's only for\\n         H on heteroatoms.\", '\\n         H-atom parameters constrained for H on C, no refinement of H-atom\\n         parameters for H on heteroatoms.', '\\n         H-atom parameters constrained for H on C and some heteroatoms, all\\n         H-atom parameters refined for H on remaining heteroatoms.', '\\n         H-atom parameters constrained for H on C and some heteroatoms, refined\\n         H-atom coordinates only for H on remaining heteroatoms.', \"\\n         H-atom parameters constrained for H on C and some heteroatoms, refined\\n         H-atom U's only for H on remaining heteroatoms.\", '\\n         H-atom parameters constrained for H on C and some heteroatoms, no\\n         refinement of H-atom parameters for H on remaining heteroatoms.', '\\n         Some constrained, some independent.', '\\n         H-atom parameters not defined.']"@en ;
    cif-:_enumeration_set.state "['refall', 'refxyz', 'refU', 'noref', 'constr', 'hetero', 'heteroxyz', 'heteroU', 'heteronoref', 'hetero-mixed', 'heteroxyz-mixed', 'heteroU-mixed', 'heteronoref-mixed', 'mixed', 'undef']"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "hydrogen_treatment"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_refine_ls.matrix_type a owl:Class ;
    :prefLabel "_refine_ls.matrix_type"@en ;
    cif-:_alias.definition_id "['_refine_ls_matrix_type', '_refine.ls_matrix_type']"@en ;
    cif-:_definition.id "_refine_ls.matrix_type"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Code identifying the matrix type used for least-squares derivatives."""@en ;
    cif-:_enumeration_set.detail "['Full.', 'Full with fixed elements per cycle.', 'Block diagonal per atom.', 'User-defined blocks.', 'Diagonal elements only.', 'Selected elements only.']"@en ;
    cif-:_enumeration_set.state "['full', 'fullcycle', 'atomblock', 'userblock', 'diagonal', 'sparse']"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "matrix_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_refine_ls.number_constraints a owl:Class ;
    :prefLabel "_refine_ls.number_constraints"@en ;
    cif-:_alias.definition_id "['_refine_ls_number_constraints', '_refine.ls_number_constraints']"@en ;
    cif-:_definition.id "_refine_ls.number_constraints"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Number of constrained (non-refined or dependent) parameters
    in the least-squares process. These may be due to symmetry or any
    other constraint process (e.g. rigid-body refinement). See also
    _atom_site.constraints and _atom_site.refinement_flags_*. A general
    description of constraints may appear in _refine.special_details."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "number_constraints"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refine_ls.number_parameters a owl:Class ;
    :prefLabel "_refine_ls.number_parameters"@en ;
    cif-:_alias.definition_id "['_refine_ls_number_parameters', '_refine.ls_number_parameters']"@en ;
    cif-:_definition.id "_refine_ls.number_parameters"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of parameters refined in the least-squares process. If
    possible this number should include the restrained parameters.
    The restrained parameters are distinct from the constrained
    parameters (where one or more parameters are linearly dependent
    on the refined value of another).  Least-squares restraints
    often depend on geometry or energy considerations and this
    makes their direct contribution to this number, and to the
    goodness-of-fit calculation, difficult to assess."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "number_parameters"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refine_ls.number_reflns a owl:Class ;
    :prefLabel "_refine_ls.number_reflns"@en ;
    cif-:_alias.definition_id "['_refine_ls_number_reflns', '_refine.ls_number_reflns_all']"@en ;
    cif-:_definition.id "_refine_ls.number_reflns"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of unique reflections used in the least-squares refinement."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "number_reflns"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refine_ls.number_reflns_gt a owl:Class ;
    :prefLabel "_refine_ls.number_reflns_gt"@en ;
    cif-:_alias.definition_id "['_refine_ls_number_reflns_gt', '_refine.ls_number_reflns_obs']"@en ;
    cif-:_definition.id "_refine_ls.number_reflns_gt"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The number of reflections that satisfy the resolution limits
    established by _refine_ls.d_res_high and _refine_ls.d_res_low
    and the observation limit established by
    _reflns.observed_criterion."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "number_reflns_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refine_ls.number_restraints a owl:Class ;
    :prefLabel "_refine_ls.number_restraints"@en ;
    cif-:_alias.definition_id "['_refine_ls_number_restraints', '_refine.ls_number_restraints']"@en ;
    cif-:_definition.id "_refine_ls.number_restraints"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Number of restrained parameters in the least-squares refinement. These
    parameters do not directly dependent on another refined parameter. Often
    restrained parameters involve geometry or energy dependencies. See also
    _atom_site.constraints and _atom_site.refinement_flags_*. A description
    of refinement constraints may appear in _refine.special_details."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "number_restraints"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refine_ls.restrained_S_all a owl:Class ;
    :prefLabel "_refine_ls.restrained_S_all"@en ;
    cif-:_alias.definition_id "['_refine_ls_restrained_S_all', '_refine.ls_restrained_S_all']"@en ;
    cif-:_definition.id "_refine_ls.restrained_S_all"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Least-squares goodness-of-fit parameter S' for all reflections after
    the final cycle of least squares. This parameter explicitly includes
    the restraints applied in the least-squares process. See also
    _refine_ls.goodness_of_fit_all definition.

           {sum { w [ Y(meas) - Y(calc) ]^2^ }                  }^1/2^
           {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
      S' = { -------------------------------------------------- }
           {            N~ref~ + N~restr~ - N~param~            }

              Y(meas)  = the measured coefficients
                         (see _refine_ls.structure_factor_coef)
              Y(calc)  = the calculated coefficients
                         (see _refine_ls.structure_factor_coef)
              w        = the least-squares reflection weight
                         [1/square of standard uncertainty (e.s.d.)]
              P(calc)  = the calculated restraint values
              P(targ)  = the target restraint values
              w~r~     = the restraint weight

              N~ref~   = the number of reflections used in the refinement
                       (see _refine_ls.number_reflns)
              N~restr~ = the number of restraints
                       (see _refine_ls.number_restraints)
              N~param~ = the number of refined parameters
                       (see _refine_ls.number_parameters)

              sum     is taken over the specified reflections
              sum~r~  is taken over the restraints"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "restrained_S_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.restrained_S_all_su a owl:Class ;
    :prefLabel "_refine_ls.restrained_S_all_su"@en ;
    cif-:_definition.id "_refine_ls.restrained_S_all_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refine_ls.restrained_S_all."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.restrained_S_all"@en ;
    cif-:_name.object_id "restrained_S_all_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.restrained_S_gt a owl:Class ;
    :prefLabel "_refine_ls.restrained_S_gt"@en ;
    cif-:_alias.definition_id "['_refine_ls_restrained_S_obs', '_refine_ls_restrained_S_gt', '_refine.ls_restrained_S_obs']"@en ;
    cif-:_definition.id "_refine_ls.restrained_S_gt"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Least-squares goodness-of-fit parameter S' for significantly intense
    reflections (satisfying _reflns.threshold_expression) after the final
    cycle of least squares. This parameter explicitly includes the restraints
    applied. The expression for S' is given in _refine_ls.restrained_S_all.

           {sum { w [ Y(meas_gt) - Y(calc) ]^2^ }               }^1/2^
           {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
      S' = { -------------------------------------------------- }
           {            N~ref~ + N~restr~ - N~param~            }

              Y(meas_gt) = the 'observed' coefficients
                         (see _refine_ls.structure_factor_coef)
              Y(calc)    = the calculated coefficients
                         (see _refine_ls.structure_factor_coef)
              w        = the least-squares reflection weight
                         [1/square of standard uncertainty (e.s.d.)]
              P(calc)  = the calculated restraint values
              P(targ)  = the target restraint values
              w~r~     = the restraint weight

              N~ref~   = the number of reflections used in the refinement
                       (see _refine_ls.number_reflns)
              N~restr~ = the number of restraints
                       (see _refine_ls.number_restraints)
              N~param~ = the number of refined parameters
                       (see _refine_ls.number_parameters)

              sum     is taken over the specified reflections
              sum~r~  is taken over the restraints"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "restrained_S_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refine_ls.restrained_S_gt_su a owl:Class ;
    :prefLabel "_refine_ls.restrained_S_gt_su"@en ;
    cif-:_definition.id "_refine_ls.restrained_S_gt_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refine_ls.restrained_S_gt."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.linked_item_id "_refine_ls.restrained_S_gt"@en ;
    cif-:_name.object_id "restrained_S_gt_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refine_ls.shift_over_su_max a owl:Class ;
    :prefLabel "_refine_ls.shift_over_su_max"@en ;
    cif-:_alias.definition_id "['_refine_ls_shift_over_su_max', '_refine.ls_shift_over_esd_max', '_refine.ls_shift_over_su_max', '_refine_ls_shift/su_max', '_refine_ls_shift/esd_max']"@en ;
    cif-:_definition.id "_refine_ls.shift_over_su_max"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The largest ratio of the final least-squares parameter shift
    to the final standard uncertainty (s.u., formerly described
    as estimated standard deviation, e.s.d.)."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "shift_over_su_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.shift_over_su_max_lt a owl:Class ;
    :prefLabel "_refine_ls.shift_over_su_max_lt"@en ;
    cif-:_alias.definition_id "['_refine_ls_shift/su_max_lt', '_refine.ls_shift_over_su_max_lt']"@en ;
    cif-:_definition.id "_refine_ls.shift_over_su_max_lt"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Upper limit for the largest ratio of the final l-s parameter
    shift divided by the final standard uncertainty. This item is
    used when the largest value of the shift divided by the final
    standard uncertainty is too small to measure."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "shift_over_su_max_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.shift_over_su_mean a owl:Class ;
    :prefLabel "_refine_ls.shift_over_su_mean"@en ;
    cif-:_alias.definition_id "['_refine_ls_shift_over_su_mean', '_refine.ls_shift_over_esd_mean', '_refine.ls_shift_over_su_mean', '_refine_ls_shift/su_mean', '_refine_ls_shift/esd_mean']"@en ;
    cif-:_definition.id "_refine_ls.shift_over_su_mean"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The average ratio of the final least-squares parameter shift
    to the final standard uncertainty (s.u., formerly described
    as estimated standard deviation, e.s.d.)."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "shift_over_su_mean"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.shift_over_su_mean_lt a owl:Class ;
    :prefLabel "_refine_ls.shift_over_su_mean_lt"@en ;
    cif-:_alias.definition_id "['_refine_ls_shift/su_mean_lt', '_refine.ls_shift_over_su_mean_lt']"@en ;
    cif-:_definition.id "_refine_ls.shift_over_su_mean_lt"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Upper limit for the average ratio of the final l-s parameter
    shift divided by the final standard uncertainty. This item is
    used when the average value of the shift divided by the final
    standard uncertainty is too small to measure."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "shift_over_su_mean_lt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.structure_factor_coef a owl:Class ;
    :prefLabel "_refine_ls.structure_factor_coef"@en ;
    cif-:_alias.definition_id "['_refine_ls_structure_factor_coef', '_refine.ls_structure_factor_coef']"@en ;
    cif-:_definition.id "_refine_ls.structure_factor_coef"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Structure-factor coefficient used in the least-squares process."""@en ;
    cif-:_enumeration_set.detail "['Structure factor magnitude.', 'Structure factor squared.', 'Net intensity.']"@en ;
    cif-:_enumeration_set.state "['F', 'Fsqd', 'Inet']"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "structure_factor_coef"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_refine_ls.wR_factor_all a owl:Class ;
    :prefLabel "_refine_ls.wR_factor_all"@en ;
    cif-:_alias.definition_id "['_refine_ls_wR_factor_all', '_refine.ls_wR_factor_all']"@en ;
    cif-:_definition.id "_refine_ls.wR_factor_all"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Weighted residual factors for all reflections satisfying the resolution
    limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low.
    See also the _refine_ls.R_factor_all definition.

           ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
      wR = ( ------------------------------ )
           (         sum w Y(meas)^2^       )

      Y(meas) = the measured   amplitude _refine_ls.structure_factor_coef
      Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef
      w       = the least-squares weight
      and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "wR_factor_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.wR_factor_gt a owl:Class ;
    :prefLabel "_refine_ls.wR_factor_gt"@en ;
    cif-:_alias.definition_id "['_refine_ls_wR_factor_obs', '_refine.ls_wR_factor_obs', '_refine_ls_wR_factor_gt']"@en ;
    cif-:_definition.id "_refine_ls.wR_factor_gt"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Weighted residual factors for significantly intense reflections
    (satisfying _reflns.threshold_expression) included in the refinement.
    The reflections must also satisfy the resolution limits established by
    _refine_ls.d_res_high and _refine_ls.d_res_low.

           ( sum w [ Y(meas_gt) - Y(calc) ]^2^  )^1/2^
      wR = ( ---------------------------------- )
           (         sum w Y(meas_gt)^2^        )

    Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef
    Y(calc)    = the calculated amplitude _refine_ls.structure_factor_coef
      w        = the least-squares weight
      and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "wR_factor_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.wR_factor_ref a owl:Class ;
    :prefLabel "_refine_ls.wR_factor_ref"@en ;
    cif-:_alias.definition_id "_refine_ls_wR_factor_ref"@en ;
    cif-:_definition.id "_refine_ls.wR_factor_ref"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Weighted residual factors for reflections included in the refinement
    which satisfy the limits specified by _refine_ls.d_res_high and
    _refine_ls.d_res_low.

           ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
      wR = ( ------------------------------ )
           (         sum w Y(meas)^2^       )

      Y(meas) = the measured   amplitude _refine_ls.structure_factor_coef
      Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef
      w       = the least-squares weight
      and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "wR_factor_ref"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls.weighting_details a owl:Class ;
    :prefLabel "_refine_ls.weighting_details"@en ;
    cif-:_alias.definition_id "['_refine_ls_weighting_details', '_refine.ls_weighting_details']"@en ;
    cif-:_definition.id "_refine_ls.weighting_details"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Description of special aspects of the weighting scheme used in the
    least-squares refinement. Used to describe the weighting when the
    value of _refine_ls.weighting_scheme is specified as 'calc'."""@en ;
    cif-:_description_example.case """
    Sigdel model of Konnert-Hendrickson:
      Sigdel = Afsig +  Bfsig*(sin(θ)/λ - 1/6)
      Afsig  = 22.0, Bfsig = 150.0 at the beginning of refinement.
      Afsig  = 16.0, Bfsig =  60.0 at the end of refinement."""@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "weighting_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_refine_ls.weighting_scheme a owl:Class ;
    :prefLabel "_refine_ls.weighting_scheme"@en ;
    cif-:_alias.definition_id "['_refine_ls_weighting_scheme', '_refine.ls_weighting_scheme']"@en ;
    cif-:_definition.id "_refine_ls.weighting_scheme"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    General description of the weighting scheme used in the least-squares.
    An enumerated code should be contained in this description."""@en ;
    cif-:_enumeration_set.detail "[\"Based on measured s.u.'s.\", 'Unit or no weights applied.', 'Calculated weights applied.']"@en ;
    cif-:_enumeration_set.state "['sigma', 'unit', 'calc']"@en ;
    cif-:_name.category_id "refine_ls"@en ;
    cif-:_name.object_id "weighting_scheme"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFINE_LS,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_refine_ls_class.R_Fsqd_factor a owl:Class ;
    :prefLabel "_refine_ls_class.R_Fsqd_factor"@en ;
    cif-:_alias.definition_id "_refine_ls_class_R_Fsqd_factor"@en ;
    cif-:_definition.id "_refine_ls_class.R_Fsqd_factor"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor R(F^2^) for reflections in this class judged
    significantly intense (see _reflns.threshold_expression) and
    included in refinement. See _refine_ls.R_Fsqd_factor for details."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "R_Fsqd_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls_class.R_I_factor a owl:Class ;
    :prefLabel "_refine_ls_class.R_I_factor"@en ;
    cif-:_alias.definition_id "_refine_ls_class_R_I_factor"@en ;
    cif-:_definition.id "_refine_ls_class.R_I_factor"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor R(I) for reflections in this class judged
    significantly intense (see _reflns.threshold_expression) and
    included in refinement. See _refine_ls.R_I_factor for details."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "R_I_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls_class.R_factor_all a owl:Class ;
    :prefLabel "_refine_ls_class.R_factor_all"@en ;
    cif-:_alias.definition_id "_refine_ls_class_R_factor_all"@en ;
    cif-:_definition.id "_refine_ls_class.R_factor_all"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor for reflections in this class included in the
    refinement.  See _refine_ls.R_factor_all definition for details."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "R_factor_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls_class.R_factor_gt a owl:Class ;
    :prefLabel "_refine_ls_class.R_factor_gt"@en ;
    cif-:_alias.definition_id "['_refine_ls_class_R_factor_gt', '_refine_ls_class_R_factor_obs']"@en ;
    cif-:_definition.id "_refine_ls_class.R_factor_gt"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Residual factor for the reflections in this class judged
    significantly intense (see _reflns.threshold_expression) and
    included in refinement. See _refine_ls.R_factor_gt for details."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "R_factor_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls_class.code a owl:Class ;
    :prefLabel "_refine_ls_class.code"@en ;
    cif-:_alias.definition_id "_refine_ls_class_code"@en ;
    cif-:_definition.id "_refine_ls_class.code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying a certain reflection class."""@en ;
    cif-:_description_example.case "['1', 'm1', 's2']"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.linked_item_id "_reflns_class.code"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_refine_ls_class.d_res_high a owl:Class ;
    :prefLabel "_refine_ls_class.d_res_high"@en ;
    cif-:_alias.definition_id "_refine_ls_class_d_res_high"@en ;
    cif-:_definition.id "_refine_ls_class.d_res_high"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Highest resolution for the reflections in this class.
    This corresponds to the smallest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "d_res_high"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls_class.d_res_low a owl:Class ;
    :prefLabel "_refine_ls_class.d_res_low"@en ;
    cif-:_alias.definition_id "_refine_ls_class_d_res_low"@en ;
    cif-:_definition.id "_refine_ls_class.d_res_low"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Lowest resolution for the reflections in this class.
    This corresponds to the largest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "d_res_low"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refine_ls_class.wR_factor_all a owl:Class ;
    :prefLabel "_refine_ls_class.wR_factor_all"@en ;
    cif-:_alias.definition_id "_refine_ls_class_wR_factor_all"@en ;
    cif-:_definition.id "_refine_ls_class.wR_factor_all"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    Weight residual for all reflections in this class judged
    significantly intense (see _reflns.threshold_expression) and
    included in refinement. See _refine_ls.wR_factor_all for details."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refine_ls_class"@en ;
    cif-:_name.object_id "wR_factor_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFINE_LS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refln.A_calc a owl:Class ;
    :prefLabel "_refln.A_calc"@en ;
    cif-:_alias.definition_id "_refln_A_calc"@en ;
    cif-:_definition.id "_refln.A_calc"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The calculated real structure-factor component A =|Fcalc|cos(phase)"""@en ;
    cif-:_method.expression "['\\n              If (_diffrn_radiation.probe == \"neutron\")  _units.code =\\n         \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n         _units.code =  \"volts\" Else\\n         _units.code =  \"electrons\"', '\\n         _refln.A_calc =  Real ( _refln.F_complex )']"@en ;
    cif-:_method.purpose "['Definition', 'Evaluation']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "A_calc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.A_calc_su a owl:Class ;
    :prefLabel "_refln.A_calc_su"@en ;
    cif-:_definition.id "_refln.A_calc_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.A_calc."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =
    "femtometres" Else If (_diffrn_radiation.probe == "electron")
    _units.code =  "volts" Else
    _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.A_calc"@en ;
    cif-:_name.object_id "A_calc_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.A_meas a owl:Class ;
    :prefLabel "_refln.A_meas"@en ;
    cif-:_alias.definition_id "_refln_A_meas"@en ;
    cif-:_definition.id "_refln.A_meas"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The measured real structure-factor component A =|Fmeas|cos(phase)"""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "A_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.A_meas_su a owl:Class ;
    :prefLabel "_refln.A_meas_su"@en ;
    cif-:_definition.id "_refln.A_meas_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.A_meas."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.A_meas"@en ;
    cif-:_name.object_id "A_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.B_calc a owl:Class ;
    :prefLabel "_refln.B_calc"@en ;
    cif-:_alias.definition_id "_refln_B_calc"@en ;
    cif-:_definition.id "_refln.B_calc"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The calculated imaginary structure-factor component B =|Fcalc|sin(phase)"""@en ;
    cif-:_method.expression "['\\n              If (_diffrn_radiation.probe == \"neutron\")  _units.code =\\n         \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n         _units.code =  \"volts\" Else\\n         _units.code =  \"electrons\"', '\\n         _refln.B_calc =  Imag ( _refln.F_complex )']"@en ;
    cif-:_method.purpose "['Definition', 'Evaluation']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "B_calc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.B_calc_su a owl:Class ;
    :prefLabel "_refln.B_calc_su"@en ;
    cif-:_definition.id "_refln.B_calc_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.B_calc."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =
    "femtometres" Else If (_diffrn_radiation.probe == "electron")
    _units.code =  "volts" Else
    _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.B_calc"@en ;
    cif-:_name.object_id "B_calc_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.B_meas a owl:Class ;
    :prefLabel "_refln.B_meas"@en ;
    cif-:_alias.definition_id "_refln_B_meas"@en ;
    cif-:_definition.id "_refln.B_meas"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The measured imaginary structure-factor component B =|Fmeas|sin(phase)"""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "B_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.B_meas_su a owl:Class ;
    :prefLabel "_refln.B_meas_su"@en ;
    cif-:_definition.id "_refln.B_meas_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.B_meas."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.B_meas"@en ;
    cif-:_name.object_id "B_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.F_calc a owl:Class ;
    :prefLabel "_refln.F_calc"@en ;
    cif-:_alias.definition_id "_refln_F_calc"@en ;
    cif-:_definition.id "_refln.F_calc"@en ;
    cif-:_definition.update "2013-02-21"@en ;
    cif-:_description.text """
    The structure factor amplitude for the reflection calculated from
    the atom site data."""@en ;
    cif-:_method.expression "['\\n              If (_diffrn_radiation.probe == \"neutron\")  _units.code =\\n         \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n         _units.code =  \"volts\" Else\\n         _units.code =  \"electrons\"', '\\n         _refln.F_calc  =   Magn ( _refln.F_complex )']"@en ;
    cif-:_method.purpose "['Definition', 'Evaluation']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "F_calc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.F_calc_su a owl:Class ;
    :prefLabel "_refln.F_calc_su"@en ;
    cif-:_definition.id "_refln.F_calc_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.F_calc."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =
    "femtometres" Else If (_diffrn_radiation.probe == "electron")
    _units.code =  "volts" Else
    _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.F_calc"@en ;
    cif-:_name.object_id "F_calc_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.F_complex a owl:Class ;
    :prefLabel "_refln.F_complex"@en ;
    cif-:_alias.definition_id "_refln_F_complex"@en ;
    cif-:_definition.id "_refln.F_complex"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    The structure factor vector for the reflection calculated from
    the atom site data."""@en ;
    cif-:_method.expression "['\\n              If (_diffrn_radiation.probe == \"neutron\")  _units.code =\\n         \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n         _units.code =  \"volts\" Else\\n         _units.code =  \"electrons\"', '\\n         With r  as  refln\\n\\n            fc  =   Complex (0., 0.)\\n            h   =   r.hkl\\n\\n         Loop a  as  atom_site  {\\n\\n                f  =   a.site_symmetry_multiplicity * a.occupancy * (\\n                               r.form_factor_table [a.type_symbol]      +\\n                              _atom_type_scat[a.type_symbol].dispersion  )\\n\\n            Loop s  as  space_group_symop  {\\n\\n                t   =  Exp(-h * s.R * a.matrix_beta * s.RT * h)\\n\\n                fc +=  f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T)))\\n         }  }\\n                _refln.F_complex  =   fc / _space_group.multiplicity']"@en ;
    cif-:_method.purpose "['Definition', 'Evaluation']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "F_complex"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Complex"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Complex,
        cif-:Derived,
        cif-:Measurand,
        cif-:Single .

:_refln.F_complex_su a owl:Class ;
    :prefLabel "_refln.F_complex_su"@en ;
    cif-:_definition.id "_refln.F_complex_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.F_complex."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =
    "femtometres" Else If (_diffrn_radiation.probe == "electron")
    _units.code =  "volts" Else
    _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.F_complex"@en ;
    cif-:_name.object_id "F_complex_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Complex"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Complex,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.F_meas a owl:Class ;
    :prefLabel "_refln.F_meas"@en ;
    cif-:_alias.definition_id "_refln_F_meas"@en ;
    cif-:_definition.id "_refln.F_meas"@en ;
    cif-:_definition.update "2013-02-21"@en ;
    cif-:_description.text """
    The structure factor amplitude for the reflection derived from the
    measured intensities."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "F_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.F_meas_su a owl:Class ;
    :prefLabel "_refln.F_meas_su"@en ;
    cif-:_alias.definition_id "['_refln_F_sigma', '_refln.F_meas_sigma', '_refln_F_meas_su']"@en ;
    cif-:_definition.id "_refln.F_meas_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the measured structure factor amplitude."""@en ;
    cif-:_method.expression """
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.F_meas"@en ;
    cif-:_name.object_id "F_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.F_squared_calc a owl:Class ;
    :prefLabel "_refln.F_squared_calc"@en ;
    cif-:_alias.definition_id "_refln_F_squared_calc"@en ;
    cif-:_definition.id "_refln.F_squared_calc"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The structure factor amplitude squared for the reflection calculated from
    the atom site data."""@en ;
    cif-:_method.expression """
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "F_squared_calc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.F_squared_calc_su a owl:Class ;
    :prefLabel "_refln.F_squared_calc_su"@en ;
    cif-:_definition.id "_refln.F_squared_calc_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.F_squared_calc."""@en ;
    cif-:_method.expression """
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.F_squared_calc"@en ;
    cif-:_name.object_id "F_squared_calc_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.F_squared_meas a owl:Class ;
    :prefLabel "_refln.F_squared_meas"@en ;
    cif-:_alias.definition_id "_refln_F_squared_meas"@en ;
    cif-:_definition.id "_refln.F_squared_meas"@en ;
    cif-:_definition.update "2013-02-21"@en ;
    cif-:_description.text """
    The structure factor amplitude for the reflection derived from the
    measured intensities."""@en ;
    cif-:_method.expression """
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "F_squared_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.F_squared_meas_su a owl:Class ;
    :prefLabel "_refln.F_squared_meas_su"@en ;
    cif-:_alias.definition_id "['_refln_F_squared_sigma', '_refln.F_squared_sigma', '_refln_F_squared_meas_su']"@en ;
    cif-:_definition.id "_refln.F_squared_meas_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the measured structure factor squared."""@en ;
    cif-:_method.expression """
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared\""""@en ;
    cif-:_method.purpose "Definition"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.F_squared_meas"@en ;
    cif-:_name.object_id "F_squared_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.Lp_factor a owl:Class ;
    :prefLabel "_refln.Lp_factor"@en ;
    cif-:_alias.definition_id "_refln_Lp_factor"@en ;
    cif-:_definition.id "_refln.Lp_factor"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The Lorentz-polarization factor appropriate for the instrument
    used to measure the diffraction intensity. This is applied to
    convert the net intensity into the measured F squared."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "Lp_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_refln.class_code a owl:Class ;
    :prefLabel "_refln.class_code"@en ;
    cif-:_alias.definition_id "_refln_class_code"@en ;
    cif-:_definition.id "_refln.class_code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying the class to which this reflection has been
    assigned. This code must match a value of _reflns_class.code.
    Reflections may be grouped into classes for a variety of
    purposes. For example, for modulated structures each reflection
    class may be defined by the number m=sum|m~i~|, where the m~i~
    are the integer coefficients that, in addition to h,k,l, index
    the corresponding diffraction vector in the basis defined
    for the reciprocal lattice."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_reflns_class.code"@en ;
    cif-:_name.object_id "class_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_refln.d_spacing a owl:Class ;
    :prefLabel "_refln.d_spacing"@en ;
    cif-:_alias.definition_id "_refln_d_spacing"@en ;
    cif-:_definition.id "_refln.d_spacing"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The distance in angstroms between lattice planes in the crystal
    with the indices _refln.hkl for this reflection."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    _refln.d_spacing = 1 / (2 * _refln.sin_theta_over_lambda)"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "d_spacing"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refln.fom a owl:Class ;
    :prefLabel "_refln.fom"@en ;
    cif-:_definition.id "_refln.fom"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The figure of merit m for this reflection.

        int P~α~ exp(i*α) dα
    m = --------------------
            int P~α~ dα

    P~α~ = the probability that the phase angle α is correct

    int is taken over the range α = 0 to 2 π."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "fom"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refln.form_factor_table a owl:Class ;
    :prefLabel "_refln.form_factor_table"@en ;
    cif-:_definition.id "_refln.form_factor_table"@en ;
    cif-:_definition.update "2023-06-16"@en ;
    cif-:_description.text """
    Atomic scattering factor table for the scattering angle
    of this diffraction vector and atom types in structure."""@en ;
    cif-:_method.expression "['\\n         _units.code = \"none\"\\n\\n         If (_diffrn_radiation.probe == \"neutron\")\\n             _units.code = \"femtometres\"', \"\\n         With r  as  refln\\n\\n           table = Table ()\\n           s  =    r.sin_theta_over_lambda\\n\\n           Loop t  as  atom_type  {\\n\\n             If (_diffrn_radiation.probe == 'neutron') {\\n\\n               f  =   t.length_neutron\\n\\n             } Else If (s < 2.0 ) {\\n\\n               c  =   t.Cromer_Mann_coeffs\\n\\n               f  =  (c[0] + c[1] * Exp (-c[2] * s*s)\\n                           + c[3] * Exp (-c[4] * s*s)\\n                           + c[5] * Exp (-c[6] * s*s)\\n                           + c[7] * Exp (-c[8] * s*s))\\n             } Else {\\n\\n               c  =   t.hi_ang_Fox_coeffs\\n\\n               f  =   Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s )\\n             }\\n\\n             table [ t.symbol ]  =   f\\n\\n           }\\n         _refln.form_factor_table  =   table\"]"@en ;
    cif-:_method.purpose "['Definition', 'Evaluation']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "form_factor_table"@en ;
    cif-:_type.container "Table"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Table .

:_refln.hkl a owl:Class ;
    :prefLabel "_refln.hkl"@en ;
    cif-:_definition.id "_refln.hkl"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The Miller indices as a reciprocal space vector."""@en ;
    cif-:_method.expression """
    With r  as  refln

           _refln.hkl =  [r.index_h, r.index_k, r.index_l]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "hkl"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_refln.include_status a owl:Class ;
    :prefLabel "_refln.include_status"@en ;
    cif-:_alias.definition_id "['_refln_include_status', '_refln_observed_status', '_refln.observed_status', '_refln.status']"@en ;
    cif-:_definition.id "_refln.include_status"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Code indicating how the reflection was included in the refinement
    and R-factor calculations."""@en ;
    cif-:_enumeration_set.detail "['ob : within _reflns.threshold_expression; within d-res limits.', 'lt : without _reflns.threshold_expression; within d-res limits.', 'sa : systematically absent reflection due to symmetry.', 'du : deemed unreliable measurement -- not used.', 'hd : above _refine_ls.d_res_high.', 'ld : below _refine_ls.d_res_low.']"@en ;
    cif-:_enumeration_set.state "['o', '<', '-', 'x', 'h', 'l']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "include_status"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_refln.index_h a owl:Class ;
    :prefLabel "_refln.index_h"@en ;
    cif-:_alias.definition_id "_refln_index_h"@en ;
    cif-:_definition.id "_refln.index_h"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "index_h"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refln.index_k a owl:Class ;
    :prefLabel "_refln.index_k"@en ;
    cif-:_alias.definition_id "_refln_index_k"@en ;
    cif-:_definition.id "_refln.index_k"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "index_k"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refln.index_l a owl:Class ;
    :prefLabel "_refln.index_l"@en ;
    cif-:_alias.definition_id "_refln_index_l"@en ;
    cif-:_definition.id "_refln.index_l"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "index_l"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_refln.intensity_calc a owl:Class ;
    :prefLabel "_refln.intensity_calc"@en ;
    cif-:_alias.definition_id "_refln_intensity_calc"@en ;
    cif-:_definition.id "_refln.intensity_calc"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The intensity of the reflection calculated from the atom site data."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    _refln.intensity_calc  =   _refln.F_squared_calc / _refln.Lp_factor"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "intensity_calc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.intensity_calc_su a owl:Class ;
    :prefLabel "_refln.intensity_calc_su"@en ;
    cif-:_definition.id "_refln.intensity_calc_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.intensity_calc."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.intensity_calc"@en ;
    cif-:_name.object_id "intensity_calc_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.intensity_meas a owl:Class ;
    :prefLabel "_refln.intensity_meas"@en ;
    cif-:_alias.definition_id "_refln_intensity_meas"@en ;
    cif-:_definition.id "_refln.intensity_meas"@en ;
    cif-:_definition.update "2013-04-11"@en ;
    cif-:_description.text """
    The intensity of the reflection derived from the diffraction measurements."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "intensity_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Measurand,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_refln.intensity_meas_su a owl:Class ;
    :prefLabel "_refln.intensity_meas_su"@en ;
    cif-:_alias.definition_id "['_refln_intensity_meas_su', '_refln.intensity_sigma', '_refln_intensity_sigma']"@en ;
    cif-:_definition.id "_refln.intensity_meas_su"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Standard uncertainty of the measured intensity."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.intensity_meas"@en ;
    cif-:_name.object_id "intensity_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.mean_path_length_tbar a owl:Class ;
    :prefLabel "_refln.mean_path_length_tbar"@en ;
    cif-:_alias.definition_id "_refln_mean_path_length_tbar"@en ;
    cif-:_definition.id "_refln.mean_path_length_tbar"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Mean path length through the crystal for this diffraction vector."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "mean_path_length_tbar"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "millimetres"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_refln.phase_calc a owl:Class ;
    :prefLabel "_refln.phase_calc"@en ;
    cif-:_alias.definition_id "_refln_phase_calc"@en ;
    cif-:_definition.id "_refln.phase_calc"@en ;
    cif-:_definition.update "2013-04-27"@en ;
    cif-:_description.text """
    The phase of the calculated structure-factor."""@en ;
    cif-:_enumeration.range "0.0:360.0"@en ;
    cif-:_method.expression """
    phase  = Atan2d ( _refln.B_calc, _refln.A_calc )
      If(phase < 0.) _refln.phase_calc = phase + 360.
      Else           _refln.phase_calc = phase"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "phase_calc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.phase_calc_su a owl:Class ;
    :prefLabel "_refln.phase_calc_su"@en ;
    cif-:_definition.id "_refln.phase_calc_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.phase_calc."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.phase_calc"@en ;
    cif-:_name.object_id "phase_calc_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.phase_meas a owl:Class ;
    :prefLabel "_refln.phase_meas"@en ;
    cif-:_alias.definition_id "_refln_phase_meas"@en ;
    cif-:_definition.id "_refln.phase_meas"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The phase of the measured structure-factor. This may be derived from
    the atom site data if available or from the phase solution process
    prior to determination of the structure."""@en ;
    cif-:_enumeration.range "0.0:360.0"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "phase_meas"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_refln.phase_meas_su a owl:Class ;
    :prefLabel "_refln.phase_meas_su"@en ;
    cif-:_definition.id "_refln.phase_meas_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _refln.phase_meas."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_refln.phase_meas"@en ;
    cif-:_name.object_id "phase_meas_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "degrees"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_refln.refinement_status a owl:Class ;
    :prefLabel "_refln.refinement_status"@en ;
    cif-:_alias.definition_id "_refln_refinement_status"@en ;
    cif-:_definition.id "_refln.refinement_status"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Status code of reflection in the structure refinement process."""@en ;
    cif-:_enumeration_set.detail "['Included in ls process.', 'Excluded from ls process.', 'Excluded due to extinction.']"@en ;
    cif-:_enumeration_set.state "['incl', 'excl', 'extn']"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "refinement_status"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_refln.scale_group_code a owl:Class ;
    :prefLabel "_refln.scale_group_code"@en ;
    cif-:_alias.definition_id "_refln_scale_group_code"@en ;
    cif-:_definition.id "_refln.scale_group_code"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Code identifying the scale (if there is more than one scale) used
    convert the measured structure factor to a common absolute value."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_reflns_scale.group_code"@en ;
    cif-:_name.object_id "scale_group_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_refln.sin_theta_over_lambda a owl:Class ;
    :prefLabel "_refln.sin_theta_over_lambda"@en ;
    cif-:_alias.definition_id "['_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda']"@en ;
    cif-:_definition.id "_refln.sin_theta_over_lambda"@en ;
    cif-:_definition.update "2013-03-07"@en ;
    cif-:_description.text """
    The sin(θ)/λ value for this reflection."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_method.expression """
    With r  as  refln
                           h =  r.hkl
                           G =  _cell.reciprocal_metric_tensor

    r.sin_theta_over_lambda  =   Sqrt ( h * G * h ) / 2."""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "sin_theta_over_lambda"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "reciprocal_angstroms"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refln.symmetry_epsilon a owl:Class ;
    :prefLabel "_refln.symmetry_epsilon"@en ;
    cif-:_alias.definition_id "_refln_symmetry_epsilon"@en ;
    cif-:_definition.id "_refln.symmetry_epsilon"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The symmetry reinforcement factor corresponding to the number of
    times the reflection indices are generated identically from the
    space-group symmetry operations."""@en ;
    cif-:_enumeration.range "1:48"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "symmetry_epsilon"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_refln.symmetry_multiplicity a owl:Class ;
    :prefLabel "_refln.symmetry_multiplicity"@en ;
    cif-:_alias.definition_id "_refln_symmetry_multiplicity"@en ;
    cif-:_definition.id "_refln.symmetry_multiplicity"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The number of reflections symmetry-equivalent under the Laue
    symmetry to the present reflection. In the Laue symmetry, Friedel
    opposites (h k l and -h -k -l) are equivalent. Tables of
    symmetry-equivalent reflections are available in International
    Tables for Crystallography, Volume A (1987), section 10.2."""@en ;
    cif-:_enumeration.range "1:48"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "symmetry_multiplicity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_refln.wavelength a owl:Class ;
    :prefLabel "_refln.wavelength"@en ;
    cif-:_alias.definition_id "_refln_wavelength"@en ;
    cif-:_definition.id "_refln.wavelength"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The mean wavelength in angstroms of radiation used to measure
    this reflection. This is an important parameter for data
    collected using energy-dispersive detectors or the Laue method."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.object_id "wavelength"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_refln.wavelength_id a owl:Class ;
    :prefLabel "_refln.wavelength_id"@en ;
    cif-:_alias.definition_id "_refln_wavelength_id"@en ;
    cif-:_definition.id "_refln.wavelength_id"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list."""@en ;
    cif-:_name.category_id "refln"@en ;
    cif-:_name.linked_item_id "_diffrn_radiation_wavelength.id"@en ;
    cif-:_name.object_id "wavelength_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Related"@en ;
    rdfs:subClassOf :REFLN,
        cif-:Link,
        cif-:Related,
        cif-:Single,
        cif-:Word .

:_reflns.Friedel_coverage a owl:Class ;
    :prefLabel "_reflns.Friedel_coverage"@en ;
    cif-:_alias.definition_id "_reflns_Friedel_coverage"@en ;
    cif-:_definition.id "_reflns.Friedel_coverage"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    The proportion of Friedel related reflections present in the number of
    the 'independent reflections' specified by the item _reflns.number_total.

    This proportion is calculated as the ratio:

          [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)

    where, working from the DIFFRN_REFLN list,

        N(Crystal class) is the number of reflections obtained on
            averaging under the symmetry of the crystal class
        N(Laue symmetry) is the number of reflections obtained on
            averaging under the Laue symmetry.

      (a) For centrosymmetric structures its value is
          necessarily equal to 0.0 as the crystal class
          is identical to the Laue symmetry.
      (b) For whole-sphere data for a crystal in the space
          group P1, _reflns.Friedel_coverage is equal to 1.0,
          as no reflection h k l is equivalent to -h -k -l
          in the crystal class and all Friedel pairs
          {h k l; -h -k -l} have been measured.
      (c) For whole-sphere data in space group Pmm2, the value
          will be < 1.0 because although reflections h k l and
          -h -k -l are not equivalent when h k l indices are
          non-zero, they are when l=0.
      (d) For a crystal in the group Pmm2 measurements of the
          two inequivalent octants h >= 0, k >=0, l lead to the
          same value as in (c), whereas measurements of the
          two equivalent octants h >= 0, k, l >= 0 will lead to
          a zero value for _reflns.Friedel_coverage."""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "Friedel_coverage"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns.Friedel_fraction_full a owl:Class ;
    :prefLabel "_reflns.Friedel_fraction_full"@en ;
    cif-:_alias.definition_id "_reflns_Friedel_fraction_full"@en ;
    cif-:_definition.id "_reflns.Friedel_fraction_full"@en ;
    cif-:_definition.update "2013-01-20"@en ;
    cif-:_description.text """
    The ratio of Friedel pairs measured to _diffrn_reflns.theta_full
    to the number theoretically possible (ignoring reflections in
    centric projections and systematic absences throughout).
    In contrast to _reflns.Friedel_coverage this can take values in
    the full range 0 to 1 for any non-centrosymmetric space group,
    and so one can see at a glance how completely the Friedel pairs
    have been measured. For centrosymmetric space groups the value
    would be given as not-applicable '.'"""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "Friedel_fraction_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns.Friedel_fraction_max a owl:Class ;
    :prefLabel "_reflns.Friedel_fraction_max"@en ;
    cif-:_alias.definition_id "_reflns_Friedel_fraction_max"@en ;
    cif-:_definition.id "_reflns.Friedel_fraction_max"@en ;
    cif-:_definition.update "2013-01-20"@en ;
    cif-:_description.text """
    The ratio of Friedel pairs measured to _diffrn_reflns.theta_max
    to the number theoretically possible (ignoring reflections in
    centric projections and systematic absences throughout).
    In contrast to _reflns.Friedel_coverage this can take values in
    the full range 0 to 1 for any non-centrosymmetric space group,
    and so one can see at a glance how completely the Friedel pairs
    have been measured. For centrosymmetric space groups the value
    would be given as not-applicable '.'"""@en ;
    cif-:_enumeration.range "0.0:1.0"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "Friedel_fraction_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns.apply_dispersion_to_Fcalc a owl:Class ;
    :prefLabel "_reflns.apply_dispersion_to_Fcalc"@en ;
    cif-:_definition.id "_reflns.apply_dispersion_to_Fcalc"@en ;
    cif-:_definition.update "2019-01-09"@en ;
    cif-:_description.text """
    Yes or No flag on whether the anomalous dispersion scattering
    components will be applied in the F complex calculation.
    See _refln.F_complex"""@en ;
    cif-:_enumeration_set.detail "['Apply dispersion.', 'Abbreviation for \"yes\".', 'Do not apply dispersion.', 'Abbreviation for \"no\".']"@en ;
    cif-:_enumeration_set.state "['yes', 'y', 'no', 'n']"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "apply_dispersion_to_Fcalc"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_reflns.d_resolution_high a owl:Class ;
    :prefLabel "_reflns.d_resolution_high"@en ;
    cif-:_alias.definition_id "_reflns_d_resolution_high"@en ;
    cif-:_definition.id "_reflns.d_resolution_high"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Highest resolution for the final REFLN data set.
    This corresponds to the smallest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "d_resolution_high"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns.d_resolution_low a owl:Class ;
    :prefLabel "_reflns.d_resolution_low"@en ;
    cif-:_alias.definition_id "_reflns_d_resolution_low"@en ;
    cif-:_definition.id "_reflns.d_resolution_low"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Lowest resolution for the final REFLN data set.
    This corresponds to the largest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "d_resolution_low"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns.limit_h_max a owl:Class ;
    :prefLabel "_reflns.limit_h_max"@en ;
    cif-:_alias.definition_id "_reflns_limit_h_max"@en ;
    cif-:_definition.id "_reflns.limit_h_max"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_h_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.limit_h_min a owl:Class ;
    :prefLabel "_reflns.limit_h_min"@en ;
    cif-:_alias.definition_id "_reflns_limit_h_min"@en ;
    cif-:_definition.id "_reflns.limit_h_min"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_h_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.limit_k_max a owl:Class ;
    :prefLabel "_reflns.limit_k_max"@en ;
    cif-:_alias.definition_id "_reflns_limit_k_max"@en ;
    cif-:_definition.id "_reflns.limit_k_max"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_k_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.limit_k_min a owl:Class ;
    :prefLabel "_reflns.limit_k_min"@en ;
    cif-:_alias.definition_id "_reflns_limit_k_min"@en ;
    cif-:_definition.id "_reflns.limit_k_min"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_k_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.limit_l_max a owl:Class ;
    :prefLabel "_reflns.limit_l_max"@en ;
    cif-:_alias.definition_id "_reflns_limit_l_max"@en ;
    cif-:_definition.id "_reflns.limit_l_max"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_l_max"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.limit_l_min a owl:Class ;
    :prefLabel "_reflns.limit_l_min"@en ;
    cif-:_alias.definition_id "_reflns_limit_l_min"@en ;
    cif-:_definition.id "_reflns.limit_l_min"@en ;
    cif-:_definition.update "2013-04-16"@en ;
    cif-:_description.text """
     The index of a reciprocal space vector."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_l_min"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.limit_max a owl:Class ;
    :prefLabel "_reflns.limit_max"@en ;
    cif-:_definition.id "_reflns.limit_max"@en ;
    cif-:_definition.update "2013-01-15"@en ;
    cif-:_description.text """
    Maximum Miller indices of refined diffraction reflections."""@en ;
    cif-:_method.expression """
    With t as reflns

    _reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_max"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Assigned,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_reflns.limit_min a owl:Class ;
    :prefLabel "_reflns.limit_min"@en ;
    cif-:_definition.id "_reflns.limit_min"@en ;
    cif-:_definition.update "2013-01-15"@en ;
    cif-:_description.text """
    Minimum Miller indices of refined diffraction reflections."""@en ;
    cif-:_method.expression """
    With t as reflns

    _reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "limit_min"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Assigned,
        cif-:Integer,
        cif-:Matrix,
        cif-:Number .

:_reflns.number_gt a owl:Class ;
    :prefLabel "_reflns.number_gt"@en ;
    cif-:_alias.definition_id "['_reflns_number_gt', '_reflns_number_observed', '_reflns_number_obs', '_reflns.number_obs']"@en ;
    cif-:_definition.id "_reflns.number_gt"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which
    are significantly intense (see _reflns.threshold_expression). It may
    include Friedel equivalent reflections (i.e. those which are equivalent
    under the Laue symmetry but inequivalent under the crystal class),
    depending on the nature of the structure and the procedures used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "number_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.number_total a owl:Class ;
    :prefLabel "_reflns.number_total"@en ;
    cif-:_alias.definition_id "['_reflns_number_total', '_reflns_number_all', '_reflns.number_all']"@en ;
    cif-:_definition.id "_reflns.number_total"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may
    include Friedel equivalent reflections (i.e. those which are equivalent
    under the Laue symmetry but inequivalent under the crystal class),
    depending on the nature of the structure and the procedures used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "number_total"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns.special_details a owl:Class ;
    :prefLabel "_reflns.special_details"@en ;
    cif-:_alias.definition_id "['_reflns_special_details', '_reflns.details']"@en ;
    cif-:_definition.id "_reflns.special_details"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the properties of the REFLN reflection list that is not
    given in other data items. Should include details about the averaging
    of symmetry-equivalent reflections including Friedel pairs."""@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "special_details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_reflns.threshold_expression a owl:Class ;
    :prefLabel "_reflns.threshold_expression"@en ;
    cif-:_alias.definition_id "['_reflns_threshold_expression', '_reflns_observed_criterion', '_reflns.observed_criterion']"@en ;
    cif-:_definition.id "_reflns.threshold_expression"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of the criterion used to classify a reflection as having a
    "significant intensity". This criterion is usually expressed in terms
    of a u(I) or u(F) threshold. "u" is the standard uncertainty."""@en ;
    cif-:_description_example.case "I>2u(I)"@en ;
    cif-:_name.category_id "reflns"@en ;
    cif-:_name.object_id "threshold_expression"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFLNS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_reflns_class.R_Fsqd_factor a owl:Class ;
    :prefLabel "_reflns_class.R_Fsqd_factor"@en ;
    cif-:_alias.definition_id "_reflns_class_R_Fsqd_factor"@en ;
    cif-:_definition.id "_reflns_class.R_Fsqd_factor"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Residual factor R(F^2^) for reflections in this class judged
    significantly intense (i.e. greater than required by the
    _reflns.threshold_expression) and included in the refinement.

                         sum | F(meas_gt)^2^ - F(calc)^2^ |
           R(Fsqd gt) = ------------------------------------
                                 sum F(meas_gt)^2^

         F(meas_gt)^2^ = square of the 'observed' structure-factor
         F(calc   )^2^ = square of the calculated structure-factor

              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "R_Fsqd_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_class.R_I_factor a owl:Class ;
    :prefLabel "_reflns_class.R_I_factor"@en ;
    cif-:_alias.definition_id "_reflns_class_R_I_factor"@en ;
    cif-:_definition.id "_reflns_class.R_I_factor"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Residual factor R(I) for reflections in this class judged
    significantly intense (i.e. greater than required by the
    _reflns.threshold_expression) and included in the refinement.

                      sum | I(meas_gt) - I(calc) |
           R(I gt) =  ----------------------------
                             sum | I(meas_gt) |

              I(meas_gt) = the net 'observed' intensity
              I(calc   ) = the net calculated intensity

              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "R_I_factor"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_class.R_factor_all a owl:Class ;
    :prefLabel "_reflns_class.R_factor_all"@en ;
    cif-:_alias.definition_id "_reflns_class_R_factor_all"@en ;
    cif-:_definition.id "_reflns_class.R_factor_all"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Residual factor for reflections in this class used in refinement.

                  sum | F(meas) - F(calc) |
       R(F all) = ------------------------
                        sum | F(meas) |

              F(meas) = the measured structure-factor amplitudes
              F(calc) = the calculated structure-factor amplitudes

              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "R_factor_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_class.R_factor_gt a owl:Class ;
    :prefLabel "_reflns_class.R_factor_gt"@en ;
    cif-:_alias.definition_id "['_reflns_class_R_factor_gt', '_reflns_class_R_factor_observed']"@en ;
    cif-:_definition.id "_reflns_class.R_factor_gt"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Residual factor for the reflections in this class judged
    significantly intense (i.e. greater than required by the
    _reflns.threshold_expression) and included in the refinement.

                  sum | F(meas_gt) - F(calc) |
       R(F gt) = --------------------------------
                        sum | F(meas_gt) |

              F(meas) = the measured structure-factor amplitudes
              F(calc) = the calculated structure-factor amplitudes

              and the sum is taken over the specified reflections"""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "R_factor_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_class.code a owl:Class ;
    :prefLabel "_reflns_class.code"@en ;
    cif-:_alias.definition_id "_reflns_class_code"@en ;
    cif-:_definition.id "_reflns_class.code"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code identifying a reflection class."""@en ;
    cif-:_description_example.case "c1"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_reflns_class.d_res_high a owl:Class ;
    :prefLabel "_reflns_class.d_res_high"@en ;
    cif-:_alias.definition_id "_reflns_class_d_res_high"@en ;
    cif-:_definition.id "_reflns_class.d_res_high"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Highest resolution for the reflections in this class.
    This corresponds to the smallest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "d_res_high"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_class.d_res_low a owl:Class ;
    :prefLabel "_reflns_class.d_res_low"@en ;
    cif-:_alias.definition_id "_reflns_class_d_res_low"@en ;
    cif-:_definition.id "_reflns_class.d_res_low"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Lowest resolution for the reflections in this class.
    This corresponds to the largest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "d_res_low"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_class.description a owl:Class ;
    :prefLabel "_reflns_class.description"@en ;
    cif-:_alias.definition_id "_reflns_class_description"@en ;
    cif-:_definition.id "_reflns_class.description"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Description of a reflection class."""@en ;
    cif-:_description_example.case "H0L0 common projection reflections"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_reflns_class.number_gt a owl:Class ;
    :prefLabel "_reflns_class.number_gt"@en ;
    cif-:_alias.definition_id "['_reflns_class_number_observed', '_reflns_class_number_gt']"@en ;
    cif-:_definition.id "_reflns_class.number_gt"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Count of reflections in this REFLN class (not the DIFFRN_REFLN set)
    which are significantly intense (see _reflns.threshold_expression). It may
    include Friedel equivalent reflections (i.e. those which are equivalent
    under the Laue symmetry but inequivalent under the crystal class),
    depending on the nature of the structure and the procedures used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "number_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_class.number_total a owl:Class ;
    :prefLabel "_reflns_class.number_total"@en ;
    cif-:_alias.definition_id "_reflns_class_number_total"@en ;
    cif-:_definition.id "_reflns_class.number_total"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It
    may include Friedel equivalent reflections (those which are equivalent
    under the Laue symmetry but inequivalent under the crystal class),
    depending on the nature of the structure and the procedures used."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "number_total"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_class.wR_factor_all a owl:Class ;
    :prefLabel "_reflns_class.wR_factor_all"@en ;
    cif-:_alias.definition_id "_reflns_class_wR_factor_all"@en ;
    cif-:_definition.id "_reflns_class.wR_factor_all"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    For each reflection class, the weighted residual factors for all
    reflections included in the refinement. The reflections also
    satisfy the resolution limits established by
    _reflns_class.d_res_high and _reflns_class.d_res_low.

         ( sum w [ Y(meas) - Y(calc) ]^2^  )^1/2^
    wR = ( ------------------------------- )
         (         sum w Y(meas)^2^        )

        Y(meas) = the measured amplitudes specified by
                  _refine_ls.structure_factor_coef
        Y(calc) = the calculated amplitudes specified by
                  _refine_ls.structure_factor_coef
        w       = the least-squares weights

    and the sum is taken over the reflections of this class."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_class"@en ;
    cif-:_name.object_id "wR_factor_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_CLASS,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_scale.group_code a owl:Class ;
    :prefLabel "_reflns_scale.group_code"@en ;
    cif-:_alias.definition_id "_reflns_scale_group_code"@en ;
    cif-:_definition.id "_reflns_scale.group_code"@en ;
    cif-:_definition.update "2021-11-04"@en ;
    cif-:_description.text """
    Code identifying a reflection scale group. These names need not
    correspond to _diffrn_scale_group.code names."""@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.object_id "group_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Assigned,
        cif-:Encode,
        cif-:Single,
        cif-:Word .

:_reflns_scale.meas_F a owl:Class ;
    :prefLabel "_reflns_scale.meas_F"@en ;
    cif-:_alias.definition_id "_reflns_scale_meas_F"@en ;
    cif-:_definition.id "_reflns_scale.meas_F"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Structure factor scale for this scale group."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.object_id "meas_F"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_reflns_scale.meas_F_squared a owl:Class ;
    :prefLabel "_reflns_scale.meas_F_squared"@en ;
    cif-:_alias.definition_id "_reflns_scale_meas_F_squared"@en ;
    cif-:_definition.id "_reflns_scale.meas_F_squared"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Structure factor squared scale for this scale group."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.object_id "meas_F_squared"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_reflns_scale.meas_F_squared_su a owl:Class ;
    :prefLabel "_reflns_scale.meas_F_squared_su"@en ;
    cif-:_definition.id "_reflns_scale.meas_F_squared_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _reflns_scale.meas_F_squared."""@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.linked_item_id "_reflns_scale.meas_F_squared"@en ;
    cif-:_name.object_id "meas_F_squared_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_reflns_scale.meas_F_su a owl:Class ;
    :prefLabel "_reflns_scale.meas_F_su"@en ;
    cif-:_definition.id "_reflns_scale.meas_F_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _reflns_scale.meas_F."""@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.linked_item_id "_reflns_scale.meas_F"@en ;
    cif-:_name.object_id "meas_F_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_reflns_scale.meas_intensity a owl:Class ;
    :prefLabel "_reflns_scale.meas_intensity"@en ;
    cif-:_alias.definition_id "_reflns_scale_meas_intensity"@en ;
    cif-:_definition.id "_reflns_scale.meas_intensity"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Net intensity scale for this scale group."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.object_id "meas_intensity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Measurand"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Derived,
        cif-:Measurand,
        cif-:Real,
        cif-:Single .

:_reflns_scale.meas_intensity_su a owl:Class ;
    :prefLabel "_reflns_scale.meas_intensity_su"@en ;
    cif-:_definition.id "_reflns_scale.meas_intensity_su"@en ;
    cif-:_definition.update "2023-07-01"@en ;
    cif-:_description.text """
    Standard uncertainty of _reflns_scale.meas_intensity."""@en ;
    cif-:_name.category_id "reflns_scale"@en ;
    cif-:_name.linked_item_id "_reflns_scale.meas_intensity"@en ;
    cif-:_name.object_id "meas_intensity_su"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "SU"@en ;
    cif-:_type.source "Related"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SCALE,
        cif-:Real,
        cif-:Related,
        cif-:SU,
        cif-:Single .

:_reflns_shell.Rmerge_F_all a owl:Class ;
    :prefLabel "_reflns_shell.Rmerge_F_all"@en ;
    cif-:_alias.definition_id "_reflns_shell_Rmerge_F_all"@en ;
    cif-:_definition.id "_reflns_shell.Rmerge_F_all"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Rmerge(F) for all reflections in a given shell.

                    sum~i~ ( sum~j~ | F~j~ - <F> | )
        Rmerge(F) = --------------------------------
                        sum~i~ ( sum~j~ <F> )

        F~j~  = the amplitude of the jth observation of reflection i
        <F> = the mean of the amplitudes of all observations of
               reflection i

        sum~i~ is taken over all reflections
        sum~j~ is taken over all observations of each reflection."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "Rmerge_F_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.Rmerge_F_gt a owl:Class ;
    :prefLabel "_reflns_shell.Rmerge_F_gt"@en ;
    cif-:_alias.definition_id "['_reflns_shell_Rmerge_F_obs', '_reflns_shell.Rmerge_F_obs', '_reflns_shell_Rmerge_F_gt']"@en ;
    cif-:_definition.id "_reflns_shell.Rmerge_F_gt"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Rmerge(F) for reflections in a shell which are significantly intense
    (see _reflns.threshold_expression). The residual merge expression is
    shown in the _reflns_shell.Rmerge_F_all definition."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "Rmerge_F_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.Rmerge_I_all a owl:Class ;
    :prefLabel "_reflns_shell.Rmerge_I_all"@en ;
    cif-:_alias.definition_id "_reflns_shell_Rmerge_I_all"@en ;
    cif-:_definition.id "_reflns_shell.Rmerge_I_all"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Rmerge(I) for all reflections in a given shell.

                    sum~i~ ( sum~j~ | I~j~ - <I> | )
        Rmerge(I) = --------------------------------
                        sum~i~ ( sum~j~ <I> )

        I~j~  = the intensity of the jth observation of reflection i
        <I> = the mean of the intensities of all observations of
               reflection i

        sum~i~ is taken over all reflections
        sum~j~ is taken over all observations of each reflection."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "Rmerge_I_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.Rmerge_I_gt a owl:Class ;
    :prefLabel "_reflns_shell.Rmerge_I_gt"@en ;
    cif-:_alias.definition_id "['_reflns_shell_Rmerge_I_obs', '_reflns_shell.Rmerge_I_obs', '_reflns_shell_Rmerge_I_gt']"@en ;
    cif-:_definition.id "_reflns_shell.Rmerge_I_gt"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Rmerge(I) for reflections in a shell which are significantly intense
    (see _reflns.threshold_expression). The residual merge expression is
    shown in the _reflns_shell.Rmerge_I_all definition."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "Rmerge_I_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.d_res_high a owl:Class ;
    :prefLabel "_reflns_shell.d_res_high"@en ;
    cif-:_alias.definition_id "_reflns_shell_d_res_high"@en ;
    cif-:_definition.id "_reflns_shell.d_res_high"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Highest resolution for the reflections in this shell.
    This corresponds to the smallest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "d_res_high"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_shell.d_res_limits a owl:Class ;
    :prefLabel "_reflns_shell.d_res_limits"@en ;
    cif-:_definition.id "_reflns_shell.d_res_limits"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Resolution for the reflections in this shell stored as
    the list of lowest and highest values. This is the
    category key."""@en ;
    cif-:_method.expression """
    With s as reflns_shell

       _reflns_shell.d_res_limits =  [ s.d_res_low, s.d_res_high ]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "d_res_limits"@en ;
    cif-:_type.container "List"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[2]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Derived,
        cif-:List,
        cif-:Number,
        cif-:Real .

:_reflns_shell.d_res_low a owl:Class ;
    :prefLabel "_reflns_shell.d_res_low"@en ;
    cif-:_alias.definition_id "_reflns_shell_d_res_low"@en ;
    cif-:_definition.id "_reflns_shell.d_res_low"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Lowest resolution for the reflections in this shell.
    This corresponds to the largest interplanar d value."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "d_res_low"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_reflns_shell.meanI_over_suI_all a owl:Class ;
    :prefLabel "_reflns_shell.meanI_over_suI_all"@en ;
    cif-:_alias.definition_id "['_reflns_shell_meanI_over_uI_all', '_reflns_shell_meanI_over_sigI_all', '_reflns_shell.meanI_over_sigI_all', '_reflns_shell.meanI_over_uI_all']"@en ;
    cif-:_definition.id "_reflns_shell.meanI_over_suI_all"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Ratio of the mean intensity in a shell to the mean standard uncertainty
    of the intensities in the shell."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "meanI_over_suI_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.meanI_over_suI_gt a owl:Class ;
    :prefLabel "_reflns_shell.meanI_over_suI_gt"@en ;
    cif-:_alias.definition_id "['_reflns_shell_meanI_over_sigI_obs', '_reflns_shell.meanI_over_sigI_obs', '_reflns_shell.meanI_over_sigI_gt', '_reflns_shell_meanI_over_sigI_gt', '_reflns_shell.meanI_over_uI_gt', '_reflns_shell_meanI_over_uI_gt']"@en ;
    cif-:_definition.id "_reflns_shell.meanI_over_suI_gt"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Ratio of the mean intensity of significantly intense reflections (see
    _reflns.threshold_expression) in this shell to the mean standard
    uncertainty of the intensities in the shell."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "meanI_over_suI_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.number_measured_all a owl:Class ;
    :prefLabel "_reflns_shell.number_measured_all"@en ;
    cif-:_alias.definition_id "_reflns_shell_number_measured_all"@en ;
    cif-:_definition.id "_reflns_shell.number_measured_all"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Total count of reflections measured for this resolution shell."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "number_measured_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.number_measured_gt a owl:Class ;
    :prefLabel "_reflns_shell.number_measured_gt"@en ;
    cif-:_alias.definition_id "['_reflns_shell_number_measured_obs', '_reflns_shell.number_measured_obs', '_reflns_shell_number_measured_gt']"@en ;
    cif-:_definition.id "_reflns_shell.number_measured_gt"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of reflections measured for this resolution shell which are
    significantly intense (see _reflns.threshold_expression)."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "number_measured_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.number_possible a owl:Class ;
    :prefLabel "_reflns_shell.number_possible"@en ;
    cif-:_alias.definition_id "['_reflns_shell_number_possible', '_reflns_shell.number_possible_all']"@en ;
    cif-:_definition.id "_reflns_shell.number_possible"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Count of symmetry-unique reflections possible in this reflection shell."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "number_possible"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.number_unique_all a owl:Class ;
    :prefLabel "_reflns_shell.number_unique_all"@en ;
    cif-:_alias.definition_id "_reflns_shell_number_unique_all"@en ;
    cif-:_definition.id "_reflns_shell.number_unique_all"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Count of symmetry-unique reflections present in this reflection shell."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "number_unique_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.number_unique_gt a owl:Class ;
    :prefLabel "_reflns_shell.number_unique_gt"@en ;
    cif-:_alias.definition_id "['_reflns_shell_number_unique_gt', '_reflns_shell_number_unique_obs', '_reflns_shell.number_unique_obs']"@en ;
    cif-:_definition.id "_reflns_shell.number_unique_gt"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of symmetry-unique reflections present in this reflection shell
    which are significantly intense (see _reflns.threshold_expression)."""@en ;
    cif-:_enumeration.range "0:"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "number_unique_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Integer,
        cif-:Number,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.percent_possible_all a owl:Class ;
    :prefLabel "_reflns_shell.percent_possible_all"@en ;
    cif-:_alias.definition_id "_reflns_shell_percent_possible_all"@en ;
    cif-:_definition.id "_reflns_shell.percent_possible_all"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Percentage of reflections present in this shell over that possible."""@en ;
    cif-:_enumeration.range "0.0:100.0"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "percent_possible_all"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_reflns_shell.percent_possible_gt a owl:Class ;
    :prefLabel "_reflns_shell.percent_possible_gt"@en ;
    cif-:_alias.definition_id "['_reflns_shell_percent_possible_gt', '_reflns_shell_percent_possible_obs', '_reflns_shell.percent_possible_obs']"@en ;
    cif-:_definition.id "_reflns_shell.percent_possible_gt"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    Percentage of reflections present in this shell which are significantly
    intense (see _reflns.threshold_expression), over that possible."""@en ;
    cif-:_enumeration.range "0.0:100.0"@en ;
    cif-:_name.category_id "reflns_shell"@en ;
    cif-:_name.object_id "percent_possible_gt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Recorded"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :REFLNS_SHELL,
        cif-:Number,
        cif-:Real,
        cif-:Recorded,
        cif-:Single .

:_space_group.Bravais_type a owl:Class ;
    :prefLabel "_space_group.Bravais_type"@en ;
    cif-:_definition.id "_space_group.Bravais_type"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    The symbol denoting the lattice type (Bravais type) to which the
    translational subgroup (vector lattice) of the space group
    belongs. It consists of a lower-case letter indicating the
    crystal system followed by an upper-case letter indicating
    the lattice centring. The setting-independent symbol mS
    replaces the setting-dependent symbols mB and mC, and the
    setting-independent symbol oS replaces the setting-dependent
    symbols oA, oB and oC.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_description_example.case "aP"@en ;
    cif-:_description_example.detail "Triclinic (anorthic) primitive lattice."@en ;
    cif-:_enumeration_set.state "['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'hR', 'cP', 'cI', 'cF']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "Bravais_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group.IT_coordinate_system_code a owl:Class ;
    :prefLabel "_space_group.IT_coordinate_system_code"@en ;
    cif-:_definition.id "_space_group.IT_coordinate_system_code"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    A qualifier taken from the enumeration list identifying which
    setting in International Tables for Crystallography Volume A
    (2002) (IT) is used.  See IT Table 4.3.2.1, Section 2.2.16,
    Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4.  This item
    is not computer-interpretable and cannot be used to define the
    coordinate system.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration_set.detail "['monoclinic unique axis b, cell choice 1, abc', 'monoclinic unique axis b, cell choice 2, abc', 'monoclinic unique axis b, cell choice 3, abc', 'monoclinic unique axis b, cell choice 1, c-ba', 'monoclinic unique axis b, cell choice 2, c-ba', 'monoclinic unique axis b, cell choice 3, c-ba', 'monoclinic unique axis c, cell choice 1, abc', 'monoclinic unique axis c, cell choice 2, abc', 'monoclinic unique axis c, cell choice 3, abc', 'monoclinic unique axis c, cell choice 1, ba-c', 'monoclinic unique axis c, cell choice 2, ba-c', 'monoclinic unique axis c, cell choice 3, ba-c', 'monoclinic unique axis a, cell choice 1, abc', 'monoclinic unique axis a, cell choice 2, abc', 'monoclinic unique axis a, cell choice 3, abc', 'monoclinic unique axis a, cell choice 1, -acb', 'monoclinic unique axis a, cell choice 2, -acb', 'monoclinic unique axis a, cell choice 3, -acb', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'tetragonal or cubic origin choice 1', 'tetragonal or cubic origin choice 2', 'trigonal using hexagonal axes', 'trigonal using rhombohedral axes']"@en ;
    cif-:_enumeration_set.state "['b1', 'b2', 'b3', '-b1', '-b2', '-b3', 'c1', 'c2', 'c3', '-c1', '-c2', '-c3', 'a1', 'a2', 'a3', '-a1', '-a2', '-a3', 'abc', 'ba-c', 'cab', '-cba', 'bca', 'a-cb', '1abc', '1ba-c', '1cab', '1-cba', '1bca', '1a-cb', '2abc', '2ba-c', '2cab', '2-cba', '2bca', '2a-cb', '1', '2', 'h', 'r']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "IT_coordinate_system_code"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group.IT_number a owl:Class ;
    :prefLabel "_space_group.IT_number"@en ;
    cif-:_alias.definition_id "['_space_group_IT_number', '_symmetry.Int_Tables_number', '_symmetry_Int_Tables_number']"@en ;
    cif-:_definition.id "_space_group.IT_number"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    The number as assigned in International Tables for Crystallography
    Vol. A, specifying the proper affine class (i.e. the orientation
    preserving affine class) of space groups (crystallographic space
    group type) to which the space group belongs. This number defines
    the space group type but not the coordinate system expressed."""@en ;
    cif-:_enumeration.range "1:230"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "IT_number"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_space_group.Laue_class a owl:Class ;
    :prefLabel "_space_group.Laue_class"@en ;
    cif-:_definition.id "_space_group.Laue_class"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    The Hermann-Mauguin symbol of the geometric crystal class of the
    point group of the space group where a centre of inversion is
    added if not already present."""@en ;
    cif-:_enumeration_set.state "['-1', '2/m', 'mmm', '4/m', '4/mmm', '-3', '-3m', '6/m', '6/mmm', 'm-3', 'm-3m']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "Laue_class"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group.Patterson_name_H-M a owl:Class ;
    :prefLabel "_space_group.Patterson_name_H-M"@en ;
    cif-:_definition.id "_space_group.Patterson_name_H-M"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    The Hermann-Mauguin symbol of the type of that centrosymmetric
    symmorphic space group to which the Patterson function belongs;
    see Table 2.2.5.1 in International Tables for Crystallography
    Volume A (2002).

    A space separates each symbol referring to different axes.
    Underscores may replace the spaces, but this use is discouraged.
    Subscripts should appear without special symbols.
    Bars should be given as negative signs before the number
    to which they apply.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.,
         Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_description_example.case "['P -1', 'P 2/m', 'C 2/m', 'P m m m', 'C m m m', 'I m m m', 'F m m m', 'P 4/m', 'I 4/m', 'P 4/m m m', 'I 4/m m m', 'P -3', 'R -3', 'P -3 m 1', 'R -3 m', 'P -3 1 m', 'P 6/m', 'P 6/m m m', 'P m -3', 'I m -3', 'F m -3', 'P m -3 m', 'I m -3 m', 'F m -3 m']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "Patterson_name_H_M"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Describe,
        cif-:Single,
        cif-:Text .

:_space_group.centring_type a owl:Class ;
    :prefLabel "_space_group.centring_type"@en ;
    cif-:_definition.id "_space_group.centring_type"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    Symbol for the lattice centring. This symbol may be dependent
    on the coordinate system chosen."""@en ;
    cif-:_enumeration_set.detail "['Primitive            no centring', 'A-face centred       (0,1/2,1/2)', 'B-face centred       (1/2,0,1/2)', 'C-face centred       (1/2,1/2,0)', 'All faces centred    (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)', 'Body centred         (1/2,1/2,1/2)', 'Rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)', 'Rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)', 'Hexagonal centred    (2/3,1/3,0), (1/3,2/3,0)']"@en ;
    cif-:_enumeration_set.state "['P', 'A', 'B', 'C', 'F', 'I', 'R', 'Rrev', 'H']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "centring_type"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group.crystal_system a owl:Class ;
    :prefLabel "_space_group.crystal_system"@en ;
    cif-:_alias.definition_id "_space_group_crystal_system"@en ;
    cif-:_definition.id "_space_group.crystal_system"@en ;
    cif-:_definition.update "2016-05-09"@en ;
    cif-:_description.text """
    The name of the system of geometric crystal classes of space
    groups (crystal system) to which the space group belongs.
    Note that rhombohedral space groups belong to the
    trigonal system."""@en ;
    cif-:_enumeration_set.state "['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'trigonal', 'hexagonal', 'cubic']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "crystal_system"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group.multiplicity a owl:Class ;
    :prefLabel "_space_group.multiplicity"@en ;
    cif-:_definition.id "_space_group.multiplicity"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Number of unique symmetry elements in the space group."""@en ;
    cif-:_enumeration.range "1:192"@en ;
    cif-:_method.expression """
    n =  0

    Loop  s  as  space_group_symop  n +=  1

     _space_group.multiplicity  =   n"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "multiplicity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Derived,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_space_group.name_H-M_alt a owl:Class ;
    :prefLabel "_space_group.name_H-M_alt"@en ;
    cif-:_alias.definition_id "_space_group_name_H-M_alt"@en ;
    cif-:_definition.id "_space_group.name_H-M_alt"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    _space_group.name_H-M_alt allows for any Hermann-Mauguin symbol
    to be given. The way in which this item is used is determined
    by the user and in general is not intended to be interpreted by
    computer. It may, for example, be used to give one of the
    extended Hermann-Mauguin symbols given in Table 4.3.1 of
    International Tables for Crystallography Vol. A (1995) or
    a Hermann-Mauguin symbol for a conventional or unconventional
    setting.
    Each component of the space group name is separated by a
    space or underscore. The use of space is strongly
    recommended. The underscore is only retained because it
    was used in earlier archived files. It should not be
    used in new CIFs. Subscripts should appear without special
    symbols. Bars should be given as negative signs before the
    numbers to which they apply.
    The commonly used Hermann-Mauguin symbol determines the space
    group type uniquely, but a given space group type may be
    described by more than one Hermann-Mauguin symbol. The space
    group type is best described using _space_group.IT_number.
    The Hermann-Mauguin symbol may contain information on the
    choice of basis though not on the choice of origin. To
    define the setting uniquely use _space_group.name_Hall or
    list the symmetry operations."""@en ;
    cif-:_description_example.case "['P 1 21/m 1', 'P 2/n 2/n 2/n (origin at -1)', 'R -3 2/m']"@en ;
    cif-:_description_example.detail "['Space group No. 10.', 'Space group No. 48 origin 2.', 'Space group No. 166 rhomb.']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "name_H_M_alt"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_space_group.name_H-M_alt_description a owl:Class ;
    :prefLabel "_space_group.name_H-M_alt_description"@en ;
    cif-:_definition.id "_space_group.name_H-M_alt_description"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    A free-text description of the code appearing in
    _space_group.name_H-M_alt."""@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "name_H_M_alt_description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_space_group.name_H-M_full a owl:Class ;
    :prefLabel "_space_group.name_H-M_full"@en ;
    cif-:_alias.definition_id "['_symmetry.space_group_name_H-M', '_symmetry_space_group_name_H-M']"@en ;
    cif-:_definition.id "_space_group.name_H-M_full"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The full international Hermann-Mauguin space-group symbol as
    defined in Section 2.2.3 and given as the second item of the
    second line of each of the space-group tables of Part 7 of
    International Tables for Crystallography Volume A (2002).

    Each component of the space-group name is separated by a
    space or an underscore character. The use of a space is
    strongly recommended.  The underscore is only retained
    because it was used in old CIFs. It should not be used in
    new CIFs.

    Subscripts should appear without special symbols. Bars should
    be given as negative signs before the numbers to which they
    apply. The commonly used Hermann-Mauguin symbol determines the
    space-group type uniquely, but a given space-group type may
    be described by more than one Hermann-Mauguin symbol. The
    space-group type is best described using
    _space_group.IT_number or _space_group.name_Schoenflies. The
    full international Hermann-Mauguin symbol contains information
    about the choice of basis for monoclinic and orthorhombic
    space groups, but does not give information about the choice
    of origin. To define the setting uniquely use
    _space_group.name_Hall, or list the symmetry operations
    or generators.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_description_example.case "P 21/n 21/m 21/a"@en ;
    cif-:_description_example.detail "Full symbol for Pnma."@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "name_H_M_full"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Describe,
        cif-:Single,
        cif-:Text .

:_space_group.name_H-M_ref a owl:Class ;
    :prefLabel "_space_group.name_H-M_ref"@en ;
    cif-:_definition.id "_space_group.name_H-M_ref"@en ;
    cif-:_definition.update "2021-10-21"@en ;
    cif-:_description.text """
    The short international Hermann-Mauguin space-group symbol as
    defined in Section 2.2.3 and given as the first item of each
    space-group table in Part 7 of International Tables
    for Crystallography Volume A (2002).

    Each component of the space-group name is separated by a
    space character. Subscripts appear without special symbols.
    Bars are given as negative signs before the numbers to which
    they apply.

    The short international Hermann-Mauguin symbol determines
    the space-group type uniquely. However, the space-group
    type is better described using _space_group.IT_number or
    _space_group.name_Schoenflies. The short international
    Hermann-Mauguin symbol contains no information on the
    choice of basis or origin. To define the setting uniquely
    use _space_group.name_Hall, or list the symmetry operations
    or generators.

    _space_group.name_H-M_alt may be used to give the
    Hermann-Mauguin symbol corresponding to the setting used.

    In the enumeration list, each possible value is identified by
    space-group number and Schoenflies symbol.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration_set.detail "['  1  C1.1', '  2  Ci.1', '  3  C2.1', '  4  C2.2', '  5  C2.3', '  6  Cs.1', '  7  Cs.2', '  8  Cs.3', '  9  Cs.4', ' 10  C2h.1', ' 11  C2h.2', ' 12  C2h.3', ' 13  C2h.4', ' 14  C2h.5', ' 15  C2h.6', ' 16  D2.1', ' 17  D2.2', ' 18  D2.3', ' 19  D2.4', ' 20  D2.5', ' 21  D2.6', ' 22  D2.7', ' 23  D2.8', ' 24  D2.9', ' 25  C2v.1', ' 26  C2v.2', ' 27  C2v.3', ' 28  C2v.4', ' 29  C2v.5', ' 30  C2v.6', ' 31  C2v.7', ' 32  C2v.8', ' 33  C2v.9', ' 34  C2v.10', ' 35  C2v.11', ' 36  C2v.12', ' 37  C2v.13', ' 38  C2v.14', ' 39  C2v.15', ' 40  C2v.16', ' 41  C2v.17', ' 42  C2v.18', ' 43  C2v.19', ' 44  C2v.20', ' 45  C2v.21', ' 46  C2v.22', ' 47  D2h.1', ' 48  D2h.2', ' 49  D2h.3', ' 50  D2h.4', ' 51  D2h.5', ' 52  D2h.6', ' 53  D2h.7', ' 54  D2h.8', ' 55  D2h.9', ' 56  D2h.10', ' 57  D2h.11', ' 58  D2h.12', ' 59  D2h.13', ' 60  D2h.14', ' 61  D2h.15', ' 62  D2h.16', ' 63  D2h.17', ' 64  D2h.18', ' 65  D2h.19', ' 66  D2h.20', ' 67  D2h.21', ' 68  D2h.22', ' 69  D2h.23', ' 70  D2h.24', ' 71  D2h.25', ' 72  D2h.26', ' 73  D2h.27', ' 74  D2h.28', ' 75  C4.1', ' 76  C4.2', ' 77  C4.3', ' 78  C4.4', ' 79  C4.5', ' 80  C4.6', ' 81  S4.1', ' 82  S4.2', ' 83  C4h.1', ' 84  C4h.2', ' 85  C4h.3', ' 86  C4h.4', ' 87  C4h.5', ' 88  C4h.6', ' 89  D4.1', ' 90  D4.2', ' 91  D4.3', ' 92  D4.4', ' 93  D4.5', ' 94  D4.6', ' 95  D4.7', ' 96  D4.8', ' 97  D4.9', ' 98  D4.10', ' 99  C4v.1', '100  C4v.2', '101  C4v.3', '102  C4v.4', '103  C4v.5', '104  C4v.6', '105  C4v.7', '106  C4v.8', '107  C4v.9', '108  C4v.10', '109  C4v.11', '110  C4v.12', '111  D2d.1', '112  D2d.2', '113  D2d.3', '114  D2d.4', '115  D2d.5', '116  D2d.6', '117  D2d.7', '118  D2d.8', '119  D2d.9', '120  D2d.10', '121  D2d.11', '122  D2d.12', '123  D4h.1', '124  D4h.2', '125  D4h.3', '126  D4h.4', '127  D4h.5', '128  D4h.6', '129  D4h.7', '130  D4h.8', '131  D4h.9', '132  D4h.10', '133  D4h.11', '134  D4h.12', '135  D4h.13', '136  D4h.14', '137  D4h.15', '138  D4h.16', '139  D4h.17', '140  D4h.18', '141  D4h.19', '142  D4h.20', '143  C3.1', '144  C3.2', '145  C3.3', '146  C3.4', '147  C3i.1', '148  C3i.2', '149  D3.1', '150  D3.2', '151  D3.3', '152  D3.4', '153  D3.5', '154  D3.6', '155  D3.7', '156  C3v.1', '157  C3v.2', '158  C3v.3', '159  C3v.4', '160  C3v.5', '161  C3v.6', '162  D3d.1', '163  D3d.2', '164  D3d.3', '165  D3d.4', '166  D3d.5', '167  D3d.6', '168  C6.1', '169  C6.2', '170  C6.3', '171  C6.4', '172  C6.5', '173  C6.6', '174  C3h.1', '175  C6h.1', '176  C6h.2', '177  D6.1', '178  D6.2', '179  D6.3', '180  D6.4', '181  D6.5', '182  D6.6', '183  C6v.1', '184  C6v.2', '185  C6v.3', '186  C6v.4', '187  D3h.1', '188  D3h.2', '189  D3h.3', '190  D3h.4', '191  D6h.1', '192  D6h.2', '193  D6h.3', '194  D6h.4', '195  T.1', '196  T.2', '197  T.3', '198  T.4', '199  T.5', '200  Th.1', '201  Th.2', '202  Th.3', '203  Th.4', '204  Th.5', '205  Th.6', '206  Th.7', '207  O.1', '208  O.2', '209  O.3', '210  O.4', '211  O.5', '212  O.6', '213  O.7', '214  O.8', '215  Td.1', '216  Td.2', '217  Td.3', '218  Td.4', '219  Td.5', '220  Td.6', '221  Oh.1', '222  Oh.2', '223  Oh.3', '224  Oh.4', '225  Oh.5', '226  Oh.6', '227  Oh.7', '228  Oh.8', '229  Oh.9', '230  Oh.10']"@en ;
    cif-:_enumeration_set.state "['P 1', 'P -1', 'P 2', 'P 21', 'C 2', 'P m', 'P c', 'C m', 'C c', 'P 2/m', 'P 21/m', 'C 2/m', 'P 2/c', 'P 21/c', 'C 2/c', 'P 2 2 2', 'P 2 2 21', 'P 21 21 2', 'P 21 21 21', 'C 2 2 21', 'C 2 2 2', 'F 2 2 2', 'I 2 2 2', 'I 21 21 21', 'P m m 2', 'P m c 21', 'P c c 2', 'P m a 2', 'P c a 21', 'P n c 2', 'P m n 21', 'P b a 2', 'P n a 21', 'P n n 2', 'C m m 2', 'C m c 21', 'C c c 2', 'A m m 2', 'A e m 2', 'A m a 2', 'A e a 2', 'F m m 2', 'F d d 2', 'I m m 2', 'I b a 2', 'I m a 2', 'P m m m', 'P n n n', 'P c c m', 'P b a n', 'P m m a', 'P n n a', 'P m n a', 'P c c a', 'P b a m', 'P c c n', 'P b c m', 'P n n m', 'P m m n', 'P b c n', 'P b c a', 'P n m a', 'C m c m', 'C m c e', 'C m m m', 'C c c m', 'C m m e', 'C c c e', 'F m m m', 'F d d d', 'I m m m', 'I b a m', 'I b c a', 'I m m a', 'P 4', 'P 41', 'P 42', 'P 43', 'I 4', 'I 41', 'P -4', 'I -4', 'P 4/m', 'P 42/m', 'P 4/n', 'P 42/n', 'I 4/m', 'I 41/a', 'P 4 2 2', 'P 4 21 2', 'P 41 2 2', 'P 41 21 2', 'P 42 2 2', 'P 42 21 2', 'P 43 2 2', 'P 43 21 2', 'I 4 2 2', 'I 41 2 2', 'P 4 m m', 'P 4 b m', 'P 42 c m', 'P 42 n m', 'P 4 c c', 'P 4 n c', 'P 42 m c', 'P 42 b c', 'I 4 m m', 'I 4 c m', 'I 41 m d', 'I 41 c d', 'P -4 2 m', 'P -4 2 c', 'P -4 21 m', 'P -4 21 c', 'P -4 m 2', 'P -4 c 2', 'P -4 b 2', 'P -4 n 2', 'I -4 m 2', 'I -4 c 2', 'I -4 2 m', 'I -4 2 d', 'P 4/m m m', 'P 4/m c c', 'P 4/n b m', 'P 4/n n c', 'P 4/m b m', 'P 4/m n c', 'P 4/n m m', 'P 4/n c c', 'P 42/m m c', 'P 42/m c m', 'P 42/n b c', 'P 42/n n m', 'P 42/m b c', 'P 42/m n m', 'P 42/n m c', 'P 42/n c m', 'I 4/m m m', 'I 4/m c m', 'I 41/a m d', 'I 41/a c d', 'P 3', 'P 31', 'P 32', 'R 3', 'P -3', 'R -3', 'P 3 1 2', 'P 3 2 1', 'P 31 1 2', 'P 31 2 1', 'P 32 1 2', 'P 32 2 1', 'R 3 2', 'P 3 m 1', 'P 3 1 m', 'P 3 c 1', 'P 3 1 c', 'R 3 m', 'R 3 c', 'P -3 1 m', 'P -3 1 c', 'P -3 m 1', 'P -3 c 1', 'R -3 m', 'R -3 c', 'P 6', 'P 61', 'P 65', 'P 62', 'P 64', 'P 63', 'P -6', 'P 6/m ', 'P 63/m', 'P 6 2 2', 'P 61 2 2', 'P 65 2 2', 'P 62 2 2', 'P 64 2 2', 'P 63 2 2', 'P 6 m m', 'P 6 c c', 'P 63 c m', 'P 63 m c', 'P -6 m 2', 'P -6 c 2', 'P -6 2 m', 'P -6 2 c', 'P 6/m m m', 'P 6/m c c', 'P 63/m c m', 'P 63/m m c', 'P 2 3', 'F 2 3', 'I 2 3', 'P 21 3', 'I 21 3', 'P m -3', 'P n -3', 'F m -3', 'F d -3', 'I m -3', 'P a -3', 'I a -3', 'P 4 3 2', 'P 42 3 2', 'F 4 3 2', 'F 41 3 2', 'I 4 3 2', 'P 43 3 2', 'P 41 3 2', 'I 41 3 2', 'P -4 3 m', 'F -4 3 m', 'I -4 3 m', 'P -4 3 n', 'F -4 3 c', 'I -4 3 d', 'P m -3 m', 'P n -3 n', 'P m -3 n', 'P n -3 m', 'F m -3 m', 'F m -3 c', 'F d -3 m', 'F d -3 c', 'I m -3 m', 'I a -3 d']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "name_H_M_ref"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group.name_Hall a owl:Class ;
    :prefLabel "_space_group.name_Hall"@en ;
    cif-:_alias.definition_id "['_space_group_name_Hall', '_symmetry_space_group_name_Hall', '_symmetry.space_group_name_Hall']"@en ;
    cif-:_definition.id "_space_group.name_Hall"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Space group symbol defined by Hall. Each component of the
    space group name is separated by a space or an underscore.
    The use of space is strongly recommended because it specifies
    the coordinate system. The underscore in the name is only
    retained because it was used in earlier archived files. It
    should not be used in new CIFs.
    Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525
         [See also International Tables for Crystallography,
         Vol. B (1993) 1.4 Appendix B]"""@en ;
    cif-:_description_example.case "['P 2ac 2n', '-R 3 2\"', 'P 61 2 2 (0 0 -1)']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "name_Hall"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_space_group.name_Schoenflies a owl:Class ;
    :prefLabel "_space_group.name_Schoenflies"@en ;
    cif-:_definition.id "_space_group.name_Schoenflies"@en ;
    cif-:_definition.update "2023-02-06"@en ;
    cif-:_description.text """
    The Schoenflies symbol as listed in International Tables for
    Crystallography Volume A denoting the proper affine class (i.e.
    orientation-preserving affine class) of space groups
    (space-group type) to which the space group belongs. This
    symbol defines the space-group type independently of the
    coordinate system in which the space group is expressed.

    The symbol is given with a period, '.', separating the
    Schoenflies point group and the superscript.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_description_example.case "C2h.5"@en ;
    cif-:_description_example.detail "Schoenflies symbol for space group No. 14."@en ;
    cif-:_enumeration_set.state "['C1.1', 'Ci.1', 'C2.1', 'C2.2', 'C2.3', 'Cs.1', 'Cs.2', 'Cs.3', 'Cs.4', 'C2h.1', 'C2h.2', 'C2h.3', 'C2h.4', 'C2h.5', 'C2h.6', 'D2.1', 'D2.2', 'D2.3', 'D2.4', 'D2.5', 'D2.6', 'D2.7', 'D2.8', 'D2.9', 'C2v.1', 'C2v.2', 'C2v.3', 'C2v.4', 'C2v.5', 'C2v.6', 'C2v.7', 'C2v.8', 'C2v.9', 'C2v.10', 'C2v.11', 'C2v.12', 'C2v.13', 'C2v.14', 'C2v.15', 'C2v.16', 'C2v.17', 'C2v.18', 'C2v.19', 'C2v.20', 'C2v.21', 'C2v.22', 'D2h.1', 'D2h.2', 'D2h.3', 'D2h.4', 'D2h.5', 'D2h.6', 'D2h.7', 'D2h.8', 'D2h.9', 'D2h.10', 'D2h.11', 'D2h.12', 'D2h.13', 'D2h.14', 'D2h.15', 'D2h.16', 'D2h.17', 'D2h.18', 'D2h.19', 'D2h.20', 'D2h.21', 'D2h.22', 'D2h.23', 'D2h.24', 'D2h.25', 'D2h.26', 'D2h.27', 'D2h.28', 'C4.1', 'C4.2', 'C4.3', 'C4.4', 'C4.5', 'C4.6', 'S4.1', 'S4.2', 'C4h.1', 'C4h.2', 'C4h.3', 'C4h.4', 'C4h.5', 'C4h.6', 'D4.1', 'D4.2', 'D4.3', 'D4.4', 'D4.5', 'D4.6', 'D4.7', 'D4.8', 'D4.9', 'D4.10', 'C4v.1', 'C4v.2', 'C4v.3', 'C4v.4', 'C4v.5', 'C4v.6', 'C4v.7', 'C4v.8', 'C4v.9', 'C4v.10', 'C4v.11', 'C4v.12', 'D2d.1', 'D2d.2', 'D2d.3', 'D2d.4', 'D2d.5', 'D2d.6', 'D2d.7', 'D2d.8', 'D2d.9', 'D2d.10', 'D2d.11', 'D2d.12', 'D4h.1', 'D4h.2', 'D4h.3', 'D4h.4', 'D4h.5', 'D4h.6', 'D4h.7', 'D4h.8', 'D4h.9', 'D4h.10', 'D4h.11', 'D4h.12', 'D4h.13', 'D4h.14', 'D4h.15', 'D4h.16', 'D4h.17', 'D4h.18', 'D4h.19', 'D4h.20', 'C3.1', 'C3.2', 'C3.3', 'C3.4', 'C3i.1', 'C3i.2', 'D3.1', 'D3.2', 'D3.3', 'D3.4', 'D3.5', 'D3.6', 'D3.7', 'C3v.1', 'C3v.2', 'C3v.3', 'C3v.4', 'C3v.5', 'C3v.6', 'D3d.1', 'D3d.2', 'D3d.3', 'D3d.4', 'D3d.5', 'D3d.6', 'C6.1', 'C6.2', 'C6.3', 'C6.4', 'C6.5', 'C6.6', 'C3h.1', 'C6h.1', 'C6h.2', 'D6.1', 'D6.2', 'D6.3', 'D6.4', 'D6.5', 'D6.6', 'C6v.1', 'C6v.2', 'C6v.3', 'C6v.4', 'D3h.1', 'D3h.2', 'D3h.3', 'D3h.4', 'D6h.1', 'D6h.2', 'D6h.3', 'D6h.4', 'T.1', 'T.2', 'T.3', 'T.4', 'T.5', 'Th.1', 'Th.2', 'Th.3', 'Th.4', 'Th.5', 'Th.6', 'Th.7', 'O.1', 'O.2', 'O.3', 'O.4', 'O.5', 'O.6', 'O.7', 'O.8', 'Td.1', 'Td.2', 'Td.3', 'Td.4', 'Td.5', 'Td.6', 'Oh.1', 'Oh.2', 'Oh.3', 'Oh.4', 'Oh.5', 'Oh.6', 'Oh.7', 'Oh.8', 'Oh.9', 'Oh.10']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "name_Schoenflies"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Word .

:_space_group.point_group_H-M a owl:Class ;
    :prefLabel "_space_group.point_group_H-M"@en ;
    cif-:_definition.id "_space_group.point_group_H-M"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    The Hermann-Mauguin symbol denoting the geometric crystal
    class of space groups to which the space group belongs, and
    the geometric crystal class of point groups to which the
    point group of the space group belongs."""@en ;
    cif-:_description_example.case "['-4', '4/m']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "point_group_H_M"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Describe,
        cif-:Single,
        cif-:Text .

:_space_group_Wyckoff.coords_xyz a owl:Class ;
    :prefLabel "_space_group_Wyckoff.coords_xyz"@en ;
    cif-:_definition.id "_space_group_Wyckoff.coords_xyz"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    Coordinates of one site of a Wyckoff position expressed in
    terms of its fractional coordinates (x,y,z) in the unit cell.
    To generate the coordinates of all sites of this Wyckoff
    position, it is necessary to multiply these coordinates by the
    symmetry operations stored in _space_group_symop.operation_xyz."""@en ;
    cif-:_description_example.case "x,1/2,0"@en ;
    cif-:_description_example.detail "Coordinates of Wyckoff site with 2.. symmetry."@en ;
    cif-:_name.category_id "space_group_Wyckoff"@en ;
    cif-:_name.object_id "coords_xyz"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP_WYCKOFF,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_space_group_Wyckoff.id a owl:Class ;
    :prefLabel "_space_group_Wyckoff.id"@en ;
    cif-:_definition.id "_space_group_Wyckoff.id"@en ;
    cif-:_definition.update "2023-09-12"@en ;
    cif-:_description.text """
    An arbitrary code that is unique to a particular Wyckoff position."""@en ;
    cif-:_name.category_id "space_group_Wyckoff"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP_WYCKOFF,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_space_group_Wyckoff.letter a owl:Class ;
    :prefLabel "_space_group_Wyckoff.letter"@en ;
    cif-:_definition.id "_space_group_Wyckoff.letter"@en ;
    cif-:_definition.update "2023-06-14"@en ;
    cif-:_description.text """
    The Wyckoff letter associated with this position, as given in
    International Tables for Crystallography Volume A. The
    enumeration values '\\a' and α are equivalent, and correspond to
    the Greek letter 'alpha' used in International Tables.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration_set.state "['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', '\\\\a', 'α']"@en ;
    cif-:_name.category_id "space_group_Wyckoff"@en ;
    cif-:_name.object_id "letter"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "State"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP_WYCKOFF,
        cif-:Assigned,
        cif-:Single,
        cif-:State,
        cif-:Text .

:_space_group_Wyckoff.multiplicity a owl:Class ;
    :prefLabel "_space_group_Wyckoff.multiplicity"@en ;
    cif-:_definition.id "_space_group_Wyckoff.multiplicity"@en ;
    cif-:_definition.update "2021-08-19"@en ;
    cif-:_description.text """
    The multiplicity of this Wyckoff position as given in
    International Tables Volume A. It is the number of equivalent
    sites per conventional unit cell.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_enumeration.range "1:192"@en ;
    cif-:_name.category_id "space_group_Wyckoff"@en ;
    cif-:_name.object_id "multiplicity"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP_WYCKOFF,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_space_group_Wyckoff.site_symmetry a owl:Class ;
    :prefLabel "_space_group_Wyckoff.site_symmetry"@en ;
    cif-:_definition.id "_space_group_Wyckoff.site_symmetry"@en ;
    cif-:_definition.update "2014-06-12"@en ;
    cif-:_description.text """
    The subgroup of the space group that leaves the point fixed.
    It is isomorphic to a subgroup of the point group of the
    space group. The site-symmetry symbol indicates the symmetry
    in the symmetry direction determined by the Hermann-Mauguin
    symbol of the space group (see International Tables for
    Crystallography Volume A, Section 2.2.12).

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_description_example.case "['2.22', '42.2', '2..']"@en ;
    cif-:_description_example.detail "['\\n         Position 2b in space group No. 94, P 42 21 2.', '\\n         Position 6b in space group No. 222, P n -3 n.', '\\n         Site symmetry for the Wyckoff position 96f in space group\\n         No. 228, F d -3 c.  The site-symmetry group is isomorphic to\\n         the point group 2 with the twofold axis along one of the {100}\\n         directions.']"@en ;
    cif-:_name.category_id "space_group_Wyckoff"@en ;
    cif-:_name.object_id "site_symmetry"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP_WYCKOFF,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_space_group_generator.key a owl:Class ;
    :prefLabel "_space_group_generator.key"@en ;
    cif-:_definition.id "_space_group_generator.key"@en ;
    cif-:_definition.update "2023-02-03"@en ;
    cif-:_description.text """
    Arbitrary identifier for each entry in the _space_group_generator.xyz list."""@en ;
    cif-:_name.category_id "space_group_generator"@en ;
    cif-:_name.object_id "key"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP_GENERATOR,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_space_group_generator.xyz a owl:Class ;
    :prefLabel "_space_group_generator.xyz"@en ;
    cif-:_definition.id "_space_group_generator.xyz"@en ;
    cif-:_definition.update "2016-05-10"@en ;
    cif-:_description.text """
    A parsable string giving one of the symmetry generators of the
    space group in algebraic form.  If W is a matrix representation
    of the rotational part of the generator defined by the positions
    and signs of x, y and z, and w is a column of translations
    defined by the fractions, an equivalent position X' is
    generated from a given position X by

              X' = WX + w.

    (Note: X is used to represent the bold italic x in International
    Tables for Crystallography Volume A, Section 5.)

    When a list of symmetry generators is given, it is assumed
    that the complete list of symmetry operations of the space
    group (including the identity operation) can be generated
    through repeated multiplication of the generators, that is,
    (W3, w3) is an operation of the space group if (W2,w2) and
    (W1,w1) [where (W1,w1) is applied first] are either operations
    or generators and:

            W3 = W2 x W1
            w3 = W2 x w1 + w2.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_description_example.case "x,1/2-y,1/2+z"@en ;
    cif-:_description_example.detail """
    C glide reflection through the plane (x,1/4,z) chosen as one of
    the generators of the space group."""@en ;
    cif-:_name.category_id "space_group_generator"@en ;
    cif-:_name.object_id "xyz"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Code"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP_GENERATOR,
        cif-:Assigned,
        cif-:Code,
        cif-:Encode,
        cif-:Single .

:_space_group_symop.R a owl:Class ;
    :prefLabel "_space_group_symop.R"@en ;
    cif-:_definition.id "_space_group_symop.R"@en ;
    cif-:_definition.update "2021-07-07"@en ;
    cif-:_description.text """
    A matrix containing the symmetry rotation operations of a space group

                   |  r11  r12  r13  |
             R  =  |  r21  r22  r23  |
                   |  r31  r32  r33  |"""@en ;
    cif-:_method.expression """
                   sm =  _space_group_symop.Seitz_matrix
    _space_group_symop.R =  [[sm[0,0],sm[0,1],sm[0,2]],
                          [sm[1,0],sm[1,1],sm[1,2]],
                          [sm[2,0],sm[2,1],sm[2,2]]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "R"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_space_group_symop.RT a owl:Class ;
    :prefLabel "_space_group_symop.RT"@en ;
    cif-:_definition.id "_space_group_symop.RT"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    The TRANSPOSE of the symmetry rotation matrix representing the point
    group operations of the space group

                    |  r11  r21  r31  |
             RT  =  |  r12  r22  r32  |
                    |  r13  r23  r33  |"""@en ;
    cif-:_method.expression """
    _space_group_symop.RT =  Transpose (_space_group_symop.R)"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "RT"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3,3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_space_group_symop.Seitz_matrix a owl:Class ;
    :prefLabel "_space_group_symop.Seitz_matrix"@en ;
    cif-:_definition.id "_space_group_symop.Seitz_matrix"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    A matrix containing the symmetry operations of a space group
    in 4x4 Seitz format.

                   |  r11  r12  r13  t1  |
      | R  T |     |  r21  r22  r23  t2  |
      | 0  1 |     |  r31  r32  r33  t3  |
                   |   0    0    0    1  |"""@en ;
    cif-:_method.expression """
    _space_group_symop.Seitz_matrix =  SeitzFromJones
    (_space_group_symop.operation_xyz)"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "Seitz_matrix"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[4,4]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_space_group_symop.T a owl:Class ;
    :prefLabel "_space_group_symop.T"@en ;
    cif-:_definition.id "_space_group_symop.T"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    A vector containing the symmetry translation operations of a space group."""@en ;
    cif-:_method.expression """
                   sm =  _space_group_symop.Seitz_matrix

    _space_group_symop.T =   [sm[0,3],sm[1,3],sm[2,3]]"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "T"@en ;
    cif-:_type.container "Matrix"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.dimension "[3]"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Derived,
        cif-:Matrix,
        cif-:Number,
        cif-:Real .

:_space_group_symop.id a owl:Class ;
    :prefLabel "_space_group_symop.id"@en ;
    cif-:_alias.definition_id "['_space_group_symop_id', '_symmetry_equiv.pos_site_id', '_symmetry_equiv_pos_site_id']"@en ;
    cif-:_definition.id "_space_group_symop.id"@en ;
    cif-:_definition.update "2021-11-15"@en ;
    cif-:_description.text """
    Index identifying each entry in the _space_group_symop.operation_xyz
    list. It is normally the sequence number of the entry in that
    list, and should be identified with the code 'n' in the geometry
    symmetry codes of the form 'n_pqr'. The identity operation
    (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be
    set to 1."""@en ;
    cif-:_enumeration.range "1:192"@en ;
    cif-:_method.expression """
    _space_group_symop.id = Current_row(space_group_symop.id) + 1"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_space_group_symop.operation_description a owl:Class ;
    :prefLabel "_space_group_symop.operation_description"@en ;
    cif-:_definition.id "_space_group_symop.operation_description"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    An optional text description of a particular symmetry operation
    of the space group."""@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "operation_description"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_space_group_symop.operation_xyz a owl:Class ;
    :prefLabel "_space_group_symop.operation_xyz"@en ;
    cif-:_alias.definition_id "['_space_group_symop_operation_xyz', '_symmetry_equiv.pos_as_xyz', '_symmetry_equiv_pos_as_xyz']"@en ;
    cif-:_definition.id "_space_group_symop.operation_xyz"@en ;
    cif-:_definition.update "2016-05-13"@en ;
    cif-:_description.text """
    A parsable string giving one of the symmetry operations of the
    space group in algebraic form.  If W is a matrix representation
    of the rotational part of the symmetry operation defined by the
    positions and signs of x, y and z, and w is a column of
    translations defined by fractions, an equivalent position
    X' is generated from a given position X by the equation

              X' = WX + w

    (Note: X is used to represent bold_italics_x in International
    Tables for Crystallography Vol. A, Part 5)

    When a list of symmetry operations is given, it must contain
    a complete set of coordinate representatives which generates
    all the operations of the space group by the addition of
    all primitive translations of the space group. Such
    representatives are to be found as the coordinates of
    the general-equivalent position in International Tables for
    Crystallography Vol. A (2002), to which it is necessary to
    add any centring translations shown above the
    general-equivalent position.

    That is to say, it is necessary to list explicitly all the
    symmetry operations required to generate all the atoms in
    the unit cell defined by the setting used."""@en ;
    cif-:_description_example.case "x,1/2-y,1/2+z"@en ;
    cif-:_description_example.detail "Glide reflection through the plane (x,1/4,z) with glide vector (1/2)c."@en ;
    cif-:_name.category_id "space_group_symop"@en ;
    cif-:_name.object_id "operation_xyz"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Encode"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :SPACE_GROUP_SYMOP,
        cif-:Encode,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_symmetry.cell_setting a owl:Class ;
    :prefLabel "_symmetry.cell_setting"@en ;
    cif-:_alias.definition_id "_symmetry_cell_setting"@en ;
    cif-:_definition.id "_symmetry.cell_setting"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_definition_replaced.by "_space_group.crystal_system"@en ;
    cif-:_definition_replaced.id "1"@en ;
    cif-:_description.text """
    This data item should not be used and is DEPRECATED as it is
    ambiguous.

    The original definition is as follows:

    The cell settings for this space-group symmetry."""@en ;
    cif-:_enumeration_set.state "['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'rhombohedral', 'trigonal', 'hexagonal', 'cubic']"@en ;
    cif-:_name.category_id "space_group"@en ;
    cif-:_name.object_id "deprecated_setting"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :SPACE_GROUP,
        cif-:Assigned,
        cif-:Describe,
        cif-:Single,
        cif-:Text .

:_valence_param.B a owl:Class ;
    :prefLabel "_valence_param.B"@en ;
    cif-:_alias.definition_id "_valence_param_B"@en ;
    cif-:_definition.id "_valence_param.B"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The bond valence parameter B used in the expression
    s = exp[(Ro - R)/B] where s is the valence of bond length R."""@en ;
    cif-:_enumeration.range "0.1:"@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.object_id "B"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_valence_param.Ro a owl:Class ;
    :prefLabel "_valence_param.Ro"@en ;
    cif-:_alias.definition_id "_valence_param_Ro"@en ;
    cif-:_definition.id "_valence_param.Ro"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The bond valence parameter Ro used in the expression
    s = exp[(Ro - R)/B] where s is the valence of bond length R."""@en ;
    cif-:_enumeration.range "1.0:"@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.object_id "Ro"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "angstroms"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Assigned,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_valence_param.atom_1 a owl:Class ;
    :prefLabel "_valence_param.atom_1"@en ;
    cif-:_alias.definition_id "_valence_param_atom_1"@en ;
    cif-:_definition.id "_valence_param.atom_1"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Atom type symbol for atom 1 forming a bond whose
    valence parameters are given in this category."""@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "atom_1"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_valence_param.atom_1_valence a owl:Class ;
    :prefLabel "_valence_param.atom_1_valence"@en ;
    cif-:_alias.definition_id "_valence_param_atom_1_valence"@en ;
    cif-:_definition.id "_valence_param.atom_1_valence"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The formal charge of the atom 1 whose bond
    valence parameters are given in this category."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.object_id "atom_1_valence"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_valence_param.atom_2 a owl:Class ;
    :prefLabel "_valence_param.atom_2"@en ;
    cif-:_alias.definition_id "_valence_param_atom_2"@en ;
    cif-:_definition.id "_valence_param.atom_2"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Atom type symbol for atom 2 forming a bond whose
    valence parameters are given in this category."""@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.linked_item_id "_atom_type.symbol"@en ;
    cif-:_name.object_id "atom_2"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_valence_param.atom_2_valence a owl:Class ;
    :prefLabel "_valence_param.atom_2_valence"@en ;
    cif-:_alias.definition_id "_valence_param_atom_2_valence"@en ;
    cif-:_definition.id "_valence_param.atom_2_valence"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    The formal charge of the atom 2 whose bond
    valence parameters are given in this category."""@en ;
    cif-:_enumeration.range "0.0:"@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.object_id "atom_2_valence"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Real"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Derived"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Derived,
        cif-:Number,
        cif-:Real,
        cif-:Single .

:_valence_param.details a owl:Class ;
    :prefLabel "_valence_param.details"@en ;
    cif-:_alias.definition_id "_valence_param_details"@en ;
    cif-:_definition.id "_valence_param.details"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Details of valence parameters of stated bond."""@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.object_id "details"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:_valence_param.id a owl:Class ;
    :prefLabel "_valence_param.id"@en ;
    cif-:_alias.definition_id "_valence_param_id"@en ;
    cif-:_definition.id "_valence_param.id"@en ;
    cif-:_definition.update "2021-03-01"@en ;
    cif-:_description.text """
    Unique index loop number of the valence parameter loop."""@en ;
    cif-:_enumeration.range "1:"@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Integer"@en ;
    cif-:_type.purpose "Number"@en ;
    cif-:_type.source "Assigned"@en ;
    cif-:_units.code "none"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Assigned,
        cif-:Integer,
        cif-:Number,
        cif-:Single .

:_valence_param.ref_id a owl:Class ;
    :prefLabel "_valence_param.ref_id"@en ;
    cif-:_alias.definition_id "_valence_param_ref_id"@en ;
    cif-:_definition.id "_valence_param.ref_id"@en ;
    cif-:_definition.update "2021-10-27"@en ;
    cif-:_description.text """
    Code linking parameters to the key _valence_ref.id key
    in the reference list in category VALENCE_REF."""@en ;
    cif-:_name.category_id "valence_param"@en ;
    cif-:_name.linked_item_id "_valence_ref.id"@en ;
    cif-:_name.object_id "ref_id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Link"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :VALENCE_PARAM,
        cif-:Assigned,
        cif-:Link,
        cif-:Single,
        cif-:Word .

:_valence_ref.id a owl:Class ;
    :prefLabel "_valence_ref.id"@en ;
    cif-:_alias.definition_id "_valence_ref_id"@en ;
    cif-:_definition.id "_valence_ref.id"@en ;
    cif-:_definition.update "2023-09-12"@en ;
    cif-:_description.text """
    Unique loop code of the valence references."""@en ;
    cif-:_name.category_id "valence_ref"@en ;
    cif-:_name.object_id "id"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Word"@en ;
    cif-:_type.purpose "Key"@en ;
    cif-:_type.source "Assigned"@en ;
    rdfs:subClassOf :VALENCE_REF,
        cif-:Assigned,
        cif-:Key,
        cif-:Single,
        cif-:Word .

:_valence_ref.reference a owl:Class ;
    :prefLabel "_valence_ref.reference"@en ;
    cif-:_alias.definition_id "_valence_ref_reference"@en ;
    cif-:_definition.id "_valence_ref.reference"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    Literature reference from which the valence parameters
    identified by _valence_param.id were taken."""@en ;
    cif-:_name.category_id "valence_ref"@en ;
    cif-:_name.object_id "reference"@en ;
    cif-:_type.container "Single"@en ;
    cif-:_type.contents "Text"@en ;
    cif-:_type.purpose "Describe"@en ;
    cif-:_type.source "Recorded"@en ;
    rdfs:subClassOf :VALENCE_REF,
        cif-:Describe,
        cif-:Recorded,
        cif-:Single,
        cif-:Text .

:prefLabel a owl:AnnotationProperty ;
    :prefLabel "prefLabel"@en ;
    rdfs:subPropertyOf rdfs:label .

:CORE_DIC a owl:Class ;
    :prefLabel "CORE_DIC"@en ;
    cif-:_description.text """
    The CIF_CORE dictionary records all the CORE data items defined
    and used within the Crystallographic Information Framework (CIF)."""@en ;
    cif-:_dictionary.class "Instance"@en ;
    cif-:_dictionary.date "2023-10-15"@en ;
    cif-:_dictionary.ddl_conformance "4.2.0"@en ;
    cif-:_dictionary.namespace "CifCore"@en ;
    cif-:_dictionary.title "CORE_DIC"@en ;
    cif-:_dictionary.uri "https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic"@en ;
    cif-:_dictionary.version "3.3.0"@en ;
    cif-:_dictionary_audit.date "['2016-05-13', '2016-09-13', '2017-06-10', '2017-09-23', '2018-04-10', '2019-01-08', '2019-09-25', '2020-03-13', '2020-03-16', '2021-06-29', '2021-12-01', '2023-04-04', '2023-10-15']"@en ;
    cif-:_dictionary_audit.revision "['\\n       Merged in most symmetry dictionary definitions (James Hester)', '\\n       Adjusted and removed keys for changes in dREL operation.\\n       _citation_id added to key list of citation_author (James Hester).\\n       _diffrn.crystal_id removed as diffrn is Set category. Changed\\n       EXPTL_CRYSTAL to Set type in keeping with current use patterns.\\n       Removed all child keys of exptl_crystal_id.', '\\n       Added and deprecated symmetry.cell_setting. Removed rhombohedral\\n       option from dREL method for space_group.crystal_system. (James Hester)', '\\n       Added missing items from DDL1 version: _citation.doi, _audit.block_doi\\n       _citation.publisher, _database.dataset_doi,\\n       _publ_contact_author.id_orcid, _publ_author.id_orcid (James Hester)', '\\n       Rewrote CITATION category description to cover all relevant uses rather\\n       than only publication-related uses (James Hester).', '\\n       Added DATABASE_RELATED category (James Hester).', \"\\n       Removed the _chemical_conn_bond.distance_su data item.\\n       Changed the purpose of the diffrn_radiation_wavelength.value data item\\n       from 'Number' to 'Measurand'. Added the\\n       diffrn_radiation_wavelength.value_su data item.\\n\\n       Replaced all instances of the _definition.replaced_by data item with\\n       data items from the DEFINITION_REPLACED category.\\n\\n       Marked the _atom_site.refinement_flags data item as deprecated and\\n       replaced by the _atom_site.refinement_flags_posn,\\n       _atom_site.refinement_flags_adp and _atom_site.refinement_flags_occupancy\\n       data items.\\n\\n       Changed the _type.purpose from 'Encode' to 'Link' in the definitions of\\n       the _geom_angle.atom_site_label_2, _valence_param_atom_1,\\n       _valence_param_atom_2, _valence_param_ref_id, _atom_site_aniso.label\\n       and _atom_type_scat.symbol data items. Removed the _name.linked_item_id\\n       data item from the definitions of the _diffrn_scale_group.code and\\n       diffrn_standard_refln.code data items.\\n\\n       Updated the definitions of the _geom_hbond.angle_DHA and\\n       _geom_hbond.angle_DHA_su data items.\\n\\n       Corrected the definitions of the _cell_measurement.temperature_su and\\n       _cell_measurement.pressure_su data items.\\n\\n       Corrected a typo in the definitions of the _geom_contact.distance and\\n       _geom_torsion.angle and data items.\\n\\n       Changed the content type of multiple data items from 'Index' or 'Count'\\n       to 'Integer' and assigned the appropriate enumeration range if needed.\", '\\n       Adjusted the ranges of _geom_bond.angle and _geom_hbond.angle_DHA to\\n       be 0:180 degrees.\\n\\n       Changed dREL methods for Cartesian transformation matrix elements\\n       to calculate default values rather than required values.', '\\n       Changed all synthetic identifiers (\\'id\\') to be Text, and removed dREL.\\n       Validation method for _space_group.crystal_system removed as it contained\\n       undefined dREL functions \"throw\" and \"alert\".', '\\n       Added opaque author identifiers to AUDIT_AUTHOR and PUBL_AUTHOR as well\\n       as relevant linking identifiers to AUDIT_CONTACT_AUTHOR and\\n       PUBL_CONTACT_AUTHOR.\\n\\n       Added _diffrn_measurement.specimen_attachment_type.\\n\\n       Changed to DDL version 4.\\n\\n       Removed all instances of the _category.key_id attribute since it is no\\n       longer defined in the DDLm reference dictionary.\\n\\n       Miscellaneous corrections to dREL and fixing typos.', '\\n       Replaced _model_site.adp_eigen_system with _model_site.adp_eigenvectors\\n       and _model_site.adp_eigenvalues.\\n\\n       Added additional enumeration values to the _journal_index.type data item\\n       definition.\\n\\n       Numerous corrections to measurement units.\\n\\n       Numerous improvements to types and harmonisation of spelling.', \"\\n       Added data names to allow multi-data-block expression of data sets.\\n\\n       Deprecated and replaced _diffrn_radiation.type and\\n       _diffrn_radiation.xray_symbol.\\n\\n       Added _diffrn_refln.intensity* data items.\\n\\n       Added the _exptl_absorpt.special_details data item.\\n\\n       Added categories and data names to allow for the elemental composition\\n       of specimens to be recorded.\\n\\n       Corrections and additions for conformance with DDL1.\\n\\n       Explicitly added _diffrn_source.details to the list items that replaced\\n       _diffrn_source.description.\\n\\n       Added the _citation.URL and _journal.paper_URL data items.\\n\\n       Added the _journal.paper_number and _journal.paper_pages data items.\\n\\n       Reparented CELL to DIFFRN category and added key data names to allow\\n       multiple cells for different diffraction conditions. Deprecated\\n       _cell_measurement.temperature,pressure data names.\\n\\n       Changed the purpose of the _diffrn_radiation_wavelength.id data item\\n       from 'Encode' to 'Key'.\", \"\\n       # Please update the date above and describe the change below until\\n       # ready for the next release\\n\\n       Added _atom_type_scat.exponential_polynomial_coefs, Gaussian_coefs, and\\n       inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in\\n       the definition of form factors.\\n\\n       Added a dREL definition method for the _citation.id data item.\\n\\n       Rewrote the _atom_type.radius_contact evaluation method as a definition\\n       method.\\n\\n       Added _atom_type.mass_number to record specific isotope identities.\\n\\n       Changed enumeration of _atom_type.atomic_number,\\n       _atom_type_scat.dispersion_real_Cu, _atom_type_scat.dispersion_imag_Cu,\\n       _atom_type_scat.dispersion_real_Mo, _atom_type_scat.dispersion_imag_Mo\\n       to be defaulted on _atom_type.element_symbol.\\n\\n       Expanded AUDIT_AUTHOR to include email, phone, and fax contact details.\\n\\n       Corrected the content type of the _refln.F_complex_su attribute.\\n\\n       Updated description of _space_group_wyckoff.letter.\\n\\n       Added a dREL definition method that determines the units of measure to\\n       the definition of the _refln.form_factor_table data item. Changed the\\n       units of several data items to 'unspecified'.\\n\\n       Added the default value of '1_555' to the site symmetry data items.\\n\\n       Redefined _exptl_absorpt.coefficient_mu as a derived measurand item.\\n\\n       Added the _exptl_absorpt.coefficient_mu_su data item.\\n\\n       Renamed _atom_site.tensor_beta to _atom_site_aniso.matrix_beta and\\n       updated the associated dREL evaluation methods. The old data name was\\n       retained as an alias. Added the _atom_site_aniso.beta_* data items.\\n\\n       Reverted _atom_type_scat.versus_stol_list to a text-type to regain\\n       compatibility with DDL1 dictionary.\\n\\n       Added ATOM_SCAT_VERSUS_STOL to allow for the explicit listing of\\n       scattering factor values with respect to sin theta over lambda.\\n       Deprecated the _atom_type_scat.versus_stol_list data item.\\n\\n       Changed the _type.source attribute of all SU data items to 'Related'.\\n\\n       Updated dREL evaluation method of the ATOM_TYPE category.\\n\\n       Changed the purpose of _space_group_Wyckoff.id and _valence_ref.id\\n       from 'Encode' to 'Key'.\\n\\n       Corrected examples of the _chemical.identifier_InChI and\\n       _chemical.identifier_InChI_key data items.\\n\\n       Updated description of DIFFRN_RADIATION to remove looping reference.\"]"@en ;
    cif-:_dictionary_audit.version "['3.0.5', '3.0.6', '3.0.7', '3.0.8', '3.0.9', '3.0.10', '3.0.11', '3.0.12', '3.0.13', '3.0.14', '3.1.0', '3.2.0', '3.3.0']"@en ;
    rdfs:subClassOf cif-:DictionaryDefinedItem .

:DISPLAY a owl:Class ;
    :prefLabel "DISPLAY"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DISPLAY"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to enumerate the display
    parameters used in the discipline."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "DISPLAY"@en ;
    rdfs:subClassOf :PUBLICATION .

:AUDIT_LINK a owl:Class ;
    :prefLabel "AUDIT_LINK"@en ;
    cif-:_category_key.name "_audit_link.block_code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "AUDIT_LINK"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to record details about the
    relationships between data blocks in the current CIF."""@en ;
    cif-:_name.category_id "AUDIT"@en ;
    cif-:_name.object_id "AUDIT_LINK"@en ;
    rdfs:subClassOf :AUDIT .

:DIFFRN_ORIENT a owl:Class ;
    :prefLabel "DIFFRN_ORIENT"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_ORIENT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the orientation of the crystal
    axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_ORIENT"@en ;
    rdfs:subClassOf :DIFFRN .

:SPACE_GROUP_GENERATOR a owl:Class ;
    :prefLabel "SPACE_GROUP_GENERATOR"@en ;
    cif-:_category_key.name "_space_group_generator.key"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "SPACE_GROUP_GENERATOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to list generators for
    the space group"""@en ;
    cif-:_name.category_id "SPACE_GROUP"@en ;
    cif-:_name.object_id "SPACE_GROUP_GENERATOR"@en ;
    rdfs:subClassOf :SPACE_GROUP .

:STRUCTURE a owl:Class ;
    :prefLabel "STRUCTURE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "STRUCTURE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The DICTIONARY group encompassing the CORE STRUCTURE data items defined
    and used within the Crystallographic Information Framework (CIF)."""@en ;
    cif-:_name.category_id "CIF_CORE"@en ;
    cif-:_name.object_id "STRUCTURE"@en ;
    rdfs:subClassOf :CIF_CORE .

:VALENCE a owl:Class ;
    :prefLabel "VALENCE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "VALENCE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The CATEGORY of items used to specify bond valence parameters
    used to calculate bond valences from bond lengths."""@en ;
    cif-:_name.category_id "MODEL"@en ;
    cif-:_name.object_id "VALENCE"@en ;
    rdfs:subClassOf :MODEL .

:VALENCE_REF a owl:Class ;
    :prefLabel "VALENCE_REF"@en ;
    cif-:_category_key.name "_valence_ref.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "VALENCE_REF"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of items for listing valence references."""@en ;
    cif-:_name.category_id "VALENCE"@en ;
    cif-:_name.object_id "VALENCE_REF"@en ;
    rdfs:subClassOf :VALENCE .

:AUDIT_AUTHOR_ROLE a owl:Class ;
    :prefLabel "AUDIT_AUTHOR_ROLE"@en ;
    cif-:_category_key.name "['_audit_author_role.id', '_audit_author_role.role']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "AUDIT_AUTHOR_ROLE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2020-08-06"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the role that
    authors took in the production of the dataset."""@en ;
    cif-:_name.category_id "AUDIT"@en ;
    cif-:_name.object_id "AUDIT_AUTHOR_ROLE"@en ;
    rdfs:subClassOf :AUDIT .

:AUDIT_CONFORM a owl:Class ;
    :prefLabel "AUDIT_CONFORM"@en ;
    cif-:_category_key.name "_audit_conform.dict_name"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "AUDIT_CONFORM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used describe dictionary versions
    by which data names in the current data block are conformant."""@en ;
    cif-:_name.category_id "AUDIT"@en ;
    cif-:_name.object_id "AUDIT_CONFORM"@en ;
    rdfs:subClassOf :AUDIT .

:CITATION_AUTHOR a owl:Class ;
    :prefLabel "CITATION_AUTHOR"@en ;
    cif-:_category_key.name "['_citation_author.citation_id', '_citation_author.ordinal']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "CITATION_AUTHOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Category of items describing citation author(s) details."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "CITATION_AUTHOR"@en ;
    rdfs:subClassOf :PUBLICATION .

:CITATION_EDITOR a owl:Class ;
    :prefLabel "CITATION_EDITOR"@en ;
    cif-:_category_key.name "['_citation_editor.citation_id', '_citation_editor.ordinal']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "CITATION_EDITOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Category of items describing citation editor(s) details."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "CITATION_EDITOR"@en ;
    rdfs:subClassOf :PUBLICATION .

:DIFFRACTION a owl:Class ;
    :prefLabel "DIFFRACTION"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRACTION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The DICTIONARY group encompassing the CORE DIFFRACTION data items defined
    and used within the Crystallographic Information Framework (CIF)."""@en ;
    cif-:_name.category_id "CIF_CORE"@en ;
    cif-:_name.object_id "DIFFRACTION"@en ;
    rdfs:subClassOf :CIF_CORE .

:DIFFRN_ATTENUATOR a owl:Class ;
    :prefLabel "DIFFRN_ATTENUATOR"@en ;
    cif-:_category_key.name "_diffrn_attenuator.code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_ATTENUATOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the attenuators used in the
    diffraction source."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_ATTENUATOR"@en ;
    rdfs:subClassOf :DIFFRN .

:DIFFRN_SCALE_GROUP a owl:Class ;
    :prefLabel "DIFFRN_SCALE_GROUP"@en ;
    cif-:_category_key.name "_diffrn_scale_group.code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_SCALE_GROUP"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the groups of reflections in
    the raw measured diffraction data with different relative scales."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_SCALE_GROUP"@en ;
    rdfs:subClassOf :DIFFRN .

:EXPTL_CRYSTAL_APPEARANCE a owl:Class ;
    :prefLabel "EXPTL_CRYSTAL_APPEARANCE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "EXPTL_CRYSTAL_APPEARANCE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The CATEGORY of ENUMERATION items used to specify information about the
    crystal colour and appearance."""@en ;
    cif-:_name.category_id "EXPTL_CRYSTAL"@en ;
    cif-:_name.object_id "EXPTL_CRYSTAL_APPEARANCE"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL .

:MODEL a owl:Class ;
    :prefLabel "MODEL"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "MODEL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    Items in the MODEL Category specify data for the crystal structure
    postulated and modelled from the atomic coordinates derived and
    refined from the diffraction information. The structural model is
    described principally in terms of the geometry of the 'connected'
    atom sites and the crystal symmetry in which they reside."""@en ;
    cif-:_name.category_id "CIF_CORE"@en ;
    cif-:_name.object_id "MODEL"@en ;
    rdfs:subClassOf :CIF_CORE .

:PUBL_MANUSCRIPT_INCL_EXTRA a owl:Class ;
    :prefLabel "PUBL_MANUSCRIPT_INCL_EXTRA"@en ;
    cif-:_category_key.name "_publ_manuscript_incl_extra.item"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "PUBL_MANUSCRIPT_INCL_EXTRA"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Category of data items that allow the authors of a manuscript to
    submit for publication data names that should be added to the
    standard request list employed by journal printing software.
    Although these fields are primarily intended to identify CIF data
    items that the author wishes to include in a published paper, they
    can also be used to identify data names created so that non-CIF items
    can be included in the publication. Note that *.item names MUST be
    enclosed in single quotes."""@en ;
    cif-:_name.category_id "PUBL_MANUSCRIPT"@en ;
    cif-:_name.object_id "PUBL_MANUSCRIPT_INCL_EXTRA"@en ;
    rdfs:subClassOf :PUBL_MANUSCRIPT .

:PUBL_REQUESTED a owl:Class ;
    :prefLabel "PUBL_REQUESTED"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "PUBL_REQUESTED"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    CATEGORY of data items that enable the author to make
    specific requests to the journal office for processing."""@en ;
    cif-:_name.category_id "PUBL"@en ;
    cif-:_name.object_id "PUBL_REQUESTED"@en ;
    rdfs:subClassOf :PUBL .

:REFINE a owl:Class ;
    :prefLabel "REFINE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "REFINE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify information about the
    refinement of the structural model."""@en ;
    cif-:_name.category_id "STRUCTURE"@en ;
    cif-:_name.object_id "REFINE"@en ;
    rdfs:subClassOf :STRUCTURE .

:ATOM_ANALYTICAL_SOURCE a owl:Class ;
    :prefLabel "ATOM_ANALYTICAL_SOURCE"@en ;
    cif-:_category_key.name "_atom_analytical_source.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_ANALYTICAL_SOURCE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2022-11-19"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the source
    of elemental composition information used in crystallographic
    structure studies."""@en ;
    cif-:_description_example.case """
    loop_
    _atom_analytical_source.id
    _atom_analytical_source.technique
    _atom_analytical_source.equipment_make
    a  XRF 'Hitachi Lab-X5000'
    b  'X-ray fluorescence EDS' 'Hitachi Lab-X5000'
    c  ICP .
    d  EDS ."""@en ;
    cif-:_description_example.detail """
    Four different measurements of elemental composition are enumerated."""@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_ANALYTICAL_SOURCE"@en ;
    rdfs:subClassOf :ATOM .

:ATOM_SCAT_VERSUS_STOL a owl:Class ;
    :prefLabel "ATOM_SCAT_VERSUS_STOL"@en ;
    cif-:_category_key.name "['_atom_scat_versus_stol.atom_type', '_atom_scat_versus_stol.stol_value']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_SCAT_VERSUS_STOL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-07-05"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to list atomic scattering factor values for
    use in crystallographic structure studies."""@en ;
    cif-:_description_example.case """
        loop_
        _atom_scat_versus_stol.atom_type
        _atom_scat_versus_stol.stol_value
        _atom_scat_versus_stol.scat_value
        Ac  0.00  89.00000
        Ac  0.01  88.91457
        Ac  0.02  88.66288
        #...
        Ac  4.00   8.24987
        Ac  5.00   5.98858
        Ac  6.00   4.90623
        O   0.00   8.00000
        O   0.01   7.99171
        O   0.02   7.96693
        #...
        O   4.00   0.13431
        O   5.00   0.06740
        O   6.00   0.03670"""@en ;
    cif-:_description_example.detail """
        A listing of the scattering factors for Ac and O in the range
        (0, 6.00) reciprocal angstroms."""@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_SCAT_VERSUS_STOL"@en ;
    rdfs:subClassOf :ATOM .

:JOURNAL_INDEX a owl:Class ;
    :prefLabel "JOURNAL_INDEX"@en ;
    cif-:_category_key.name "_journal_index.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "JOURNAL_INDEX"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Category of items describing publication indices."""@en ;
    cif-:_name.category_id "JOURNAL"@en ;
    cif-:_name.object_id "JOURNAL_INDEX"@en ;
    rdfs:subClassOf :JOURNAL .

:PUBL_MANUSCRIPT a owl:Class ;
    :prefLabel "PUBL_MANUSCRIPT"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "PUBL_MANUSCRIPT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    Category of items describing the publication manuscript."""@en ;
    cif-:_name.category_id "PUBL"@en ;
    cif-:_name.object_id "PUBL_MANUSCRIPT"@en ;
    rdfs:subClassOf :PUBL .

:CHEMICAL_CONN_BOND a owl:Class ;
    :prefLabel "CHEMICAL_CONN_BOND"@en ;
    cif-:_category_key.name "['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "CHEMICAL_CONN_BOND"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the connections between
    the atoms sites in the chemical_conn_atom list and the nature
    of the chemical bond between these atoms. These are details about
    the two-dimensional (2D) chemical structure of the molecular species.
    They allow a 2D chemical diagram to be reconstructed for use in a
    publication or in a database search for structural and substructural
    relationships."""@en ;
    cif-:_name.category_id "CHEMICAL"@en ;
    cif-:_name.object_id "CHEMICAL_CONN_BOND"@en ;
    rdfs:subClassOf :CHEMICAL .

:DATABASE a owl:Class ;
    :prefLabel "DATABASE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DATABASE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items recording database deposition."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "DATABASE"@en ;
    rdfs:subClassOf :PUBLICATION .

:DATABASE_RELATED a owl:Class ;
    :prefLabel "DATABASE_RELATED"@en ;
    cif-:_category_key.name "_database_related.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DATABASE_RELATED"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2019-01-08"@en ;
    cif-:_description.text """
    A category of items recording entries in databases that describe
    the same or related data. Databases wishing to insert their own
    canonical codes when archiving and delivering data blocks should
    use items from the DATABASE category."""@en ;
    cif-:_description_example.case """
    loop_
      _database_related.id
      _database_related.database_id
      _database_related.entry_code
      _database_related.relation
      _database_related.special_details
       1 CAS 58-55-9  Other     'Describes the same compound.'
       2 COD 2006182  Identical .
       3 CSD BAPLOT01 Identical ."""@en ;
    cif-:_description_example.detail """
    The loop relates a specific instance of a theophylline crystal structure
    to corresponding entries in the COD and CSD crystallographic databases
    as well as to the general description of the theophyline compound in the
    CAS registry.

    This example loop could potentially be added to the CIF file that is
    provided as supplementary material for the following publication:
      Ebisuzaki, Y. et al. (1997). Acta Crystallographica, Section C:
      Crystal Structure Communications, 53(6), 777-779.
      https://doi.org/10.1107/S0108270197001960"""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "DATABASE_RELATED"@en ;
    rdfs:subClassOf :PUBLICATION .

:DIFFRN_DETECTOR a owl:Class ;
    :prefLabel "DIFFRN_DETECTOR"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_DETECTOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the detectors used
    in the measurement of diffraction intensities."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_DETECTOR"@en ;
    rdfs:subClassOf :DIFFRN .

:DIFFRN_STANDARD_REFLN a owl:Class ;
    :prefLabel "DIFFRN_STANDARD_REFLN"@en ;
    cif-:_category_key.name "['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_STANDARD_REFLN"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the "standard" reflections
    measured repeatedly to monitor variations in intensity due to source
    flux, environment conditions or crystal quality."""@en ;
    cif-:_name.category_id "DIFFRN_STANDARDS"@en ;
    cif-:_name.object_id "DIFFRN_STANDARD_REFLN"@en ;
    rdfs:subClassOf :DIFFRN_STANDARDS .

:DISPLAY_COLOUR a owl:Class ;
    :prefLabel "DISPLAY_COLOUR"@en ;
    cif-:_category_key.name "_display_colour.hue"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DISPLAY_COLOUR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to enumerate the display
    colour codes used in the discipline."""@en ;
    cif-:_name.category_id "DISPLAY"@en ;
    cif-:_name.object_id "DISPLAY_COLOUR"@en ;
    rdfs:subClassOf :DISPLAY .

:PUBL_BODY a owl:Class ;
    :prefLabel "PUBL_BODY"@en ;
    cif-:_category_key.name "_publ_body.label"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "PUBL_BODY"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Data items in the PUBL_BODY category permit labelling of
    different text sections within the body of a submitted paper.
    Note that these should not be used in a paper which has
    a standard format with sections tagged by specific data names
    (such as in Acta Crystallographica Section C). Typically,
    each journal will supply a list of the specific items it
    requires in its Notes for Authors."""@en ;
    cif-:_name.category_id "PUBL"@en ;
    cif-:_name.object_id "PUBL_BODY"@en ;
    rdfs:subClassOf :PUBL .

:SPACE_GROUP_WYCKOFF a owl:Class ;
    :prefLabel "SPACE_GROUP_WYCKOFF"@en ;
    cif-:_category_key.name "_space_group_Wyckoff.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "SPACE_GROUP_WYCKOFF"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    Contains information about Wyckoff positions of a space group.
    Only one site can be given for each special position, but the
    remainder can be generated by applying the symmetry operations
    stored in _space_group_symop.operation_xyz."""@en ;
    cif-:_name.category_id "SPACE_GROUP"@en ;
    cif-:_name.object_id "SPACE_GROUP_WYCKOFF"@en ;
    rdfs:subClassOf :SPACE_GROUP .

:ATOM_SITES a owl:Class ;
    :prefLabel "ATOM_SITES"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "ATOM_SITES"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe information which applies
    to all atom sites in a crystal structure."""@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_SITES"@en ;
    rdfs:subClassOf :ATOM .

:AUDIT_CONTACT_AUTHOR a owl:Class ;
    :prefLabel "AUDIT_CONTACT_AUTHOR"@en ;
    cif-:_category_key.name "_audit_contact_author.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "AUDIT_CONTACT_AUTHOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used for contact author(s) details."""@en ;
    cif-:_name.category_id "AUDIT"@en ;
    cif-:_name.object_id "AUDIT_CONTACT_AUTHOR"@en ;
    rdfs:subClassOf :AUDIT .

:AUDIT_SUPPORT a owl:Class ;
    :prefLabel "AUDIT_SUPPORT"@en ;
    cif-:_category_key.name "_audit_support.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "AUDIT_SUPPORT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-09-27"@en ;
    cif-:_description.text """
    Data items in the AUDIT_SUPPORT category record details about the
    funding support for the data collected and analysed in the data set."""@en ;
    cif-:_description_example.case """
    loop_
    _audit_support.id
    _audit_support.funding_organization
    _audit_support.funding_organization_doi
    _audit_support.award_type
    _audit_support.award_number
    _audit_support.award_recipient

    1 'Engineering and Physical Sciences Research Council'
    'https://doi.org/10.13039/501100000266'
    studentship 'EP-M506515-1' 'E. T. Broadhurst'
    2 'Swedish Funding Council'
    ?
    grant '2017-05333' 'M. Lightowler'
    3 'Wellcome Trust'
    'https://doi.org/10.13039/100004440'
    grant 'WT087658' 'University of Edinburgh EM facility'
    4 'Scottish Universities Life Sciences Alliance (SULSA)'
    ?
    other ? 'University of Edinburgh EM facility'
    5 'Harvard Medical School'
    'https://doi.org/10.13039/100006691'
    ? ? ?"""@en ;
    cif-:_description_example.detail """
    Example prepared from funding data published in
    https://doi.org/10.1107/S2052252519016105."""@en ;
    cif-:_name.category_id "AUDIT"@en ;
    cif-:_name.object_id "AUDIT_SUPPORT"@en ;
    rdfs:subClassOf :AUDIT .

:CELL_MEASUREMENT_REFLN a owl:Class ;
    :prefLabel "CELL_MEASUREMENT_REFLN"@en ;
    cif-:_category_key.name "['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "CELL_MEASUREMENT_REFLN"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the reflection data
    used in the measurement of the crystal unit cell."""@en ;
    cif-:_name.category_id "CELL_MEASUREMENT"@en ;
    cif-:_name.object_id "CELL_MEASUREMENT_REFLN"@en ;
    rdfs:subClassOf :CELL_MEASUREMENT .

:CIF_CORE a owl:Class ;
    :prefLabel "CIF_CORE"@en ;
    cif-:_definition.class "Head"@en ;
    cif-:_definition.id "CIF_CORE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2014-06-18"@en ;
    cif-:_description.text """
    The CIF_CORE group contains the definitions of data items that
    are common to all domains of crystallographic studies."""@en ;
    cif-:_name.category_id "CORE_DIC"@en ;
    cif-:_name.object_id "CIF_CORE"@en ;
    rdfs:subClassOf :CORE_DIC .

:REFINE_DIFF a owl:Class ;
    :prefLabel "REFINE_DIFF"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "REFINE_DIFF"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-12"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the scattering density limits
    in a difference Fourier map after the structure has been refined. The
    RMS value is with respect to the arithmetic mean density, and is derived
    from summations over each grid point in the asymmetric unit of the cell."""@en ;
    cif-:_name.category_id "REFINE"@en ;
    cif-:_name.object_id "REFINE_DIFF"@en ;
    rdfs:subClassOf :REFINE .

:ATOM a owl:Class ;
    :prefLabel "ATOM"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "ATOM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe atomic information
    used in crystallographic structure studies."""@en ;
    cif-:_name.category_id "STRUCTURE"@en ;
    cif-:_name.object_id "ATOM"@en ;
    rdfs:subClassOf :STRUCTURE .

:ATOM_ANALYTICAL_MASS_LOSS a owl:Class ;
    :prefLabel "ATOM_ANALYTICAL_MASS_LOSS"@en ;
    cif-:_category_key.name "_atom_analytical_mass_loss.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_ANALYTICAL_MASS_LOSS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2022-11-21"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe information
    pertaining to mass loss during specimen preparation for
    the purposes of determining elemental composition
    information for use in crystallographic structure studies."""@en ;
    cif-:_description_example.case """
    loop_
    _atom_analytical_mass_loss.id
    _atom_analytical_mass_loss.meas_id
    _atom_analytical_mass_loss.percent
    _atom_analytical_mass_loss.temperature
    LOD1 a   2  328
    LOI1 a   5  623
    LOI2 a  10 1023
    LOI3 a  15 1373
    LOI4 b   5  673
    LOI5 b  10 1123"""@en ;
    cif-:_description_example.detail """
    Four mass-loss percentages are given for measurement 'a', and two
    for measurement 'b'. The mass losses were recorded after exposing
    the specimen to the listed temperatures. The mass lost at a lower
    temperature for the same measurement should be included in the
    higher temperatures; that is, for measurement 'a', the total mass
    loss after four measurements is 15 wt%, not (2+5+10+15) wt%."""@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_ANALYTICAL_MASS_LOSS"@en ;
    rdfs:subClassOf :ATOM .

:AUDIT_AUTHOR a owl:Class ;
    :prefLabel "AUDIT_AUTHOR"@en ;
    cif-:_category_key.name "_audit_author.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "AUDIT_AUTHOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used for author(s) details."""@en ;
    cif-:_name.category_id "AUDIT"@en ;
    cif-:_name.object_id "AUDIT_AUTHOR"@en ;
    rdfs:subClassOf :AUDIT .

:CHEMICAL_CONN_ATOM a owl:Class ;
    :prefLabel "CHEMICAL_CONN_ATOM"@en ;
    cif-:_category_key.name "_chemical_conn_atom.number"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "CHEMICAL_CONN_ATOM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which describe the 2D chemical structure of
    the molecular species. They allow a 2D chemical diagram to be
    reconstructed for use in a publication or in a database search
    for structural and substructural relationships. In particular,
    the chemical_conn_atom data items provide information about the
    chemical properties of the atoms in the structure. In cases
    where crystallographic and molecular symmetry elements coincide
    they must also contain symmetry-generated atoms, so as to describe
    a complete chemical entity."""@en ;
    cif-:_name.category_id "CHEMICAL"@en ;
    cif-:_name.object_id "CHEMICAL_CONN_ATOM"@en ;
    rdfs:subClassOf :CHEMICAL .

:COMPUTING a owl:Class ;
    :prefLabel "COMPUTING"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "COMPUTING"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to record details of the
    computer programs used in the crystal structure analysis."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "COMPUTING"@en ;
    rdfs:subClassOf :PUBLICATION .

:DIFFRN_MEASUREMENT a owl:Class ;
    :prefLabel "DIFFRN_MEASUREMENT"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_MEASUREMENT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the details of the
    diffraction measurement."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_MEASUREMENT"@en ;
    rdfs:subClassOf :DIFFRN .

:DIFFRN_REFLNS_CLASS a owl:Class ;
    :prefLabel "DIFFRN_REFLNS_CLASS"@en ;
    cif-:_category_key.name "_diffrn_reflns_class.code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_REFLNS_CLASS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify different classes of
    reflections in the raw measured diffraction data."""@en ;
    cif-:_name.category_id "DIFFRN_REFLNS"@en ;
    cif-:_name.object_id "DIFFRN_REFLNS_CLASS"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS .

:EXPTL_ABSORPT a owl:Class ;
    :prefLabel "EXPTL_ABSORPT"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "EXPTL_ABSORPT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the experimental details
    of the absorption measurements and corrections to the diffraction data."""@en ;
    cif-:_name.category_id "EXPTL"@en ;
    cif-:_name.object_id "EXPTL_ABSORPT"@en ;
    rdfs:subClassOf :EXPTL .

:FUNCTION a owl:Class ;
    :prefLabel "FUNCTION"@en ;
    cif-:_definition.class "Functions"@en ;
    cif-:_definition.id "FUNCTION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-18"@en ;
    cif-:_description.text """
    The crystallographic functions the invoked in the definition
    methods of CORE STRUCTURE data items defined and used within
    the Crystallographic Information Framework (CIF)."""@en ;
    cif-:_name.category_id "CIF_CORE"@en ;
    cif-:_name.object_id "FUNCTION"@en ;
    rdfs:subClassOf :CIF_CORE .

:JOURNAL_COEDITOR a owl:Class ;
    :prefLabel "JOURNAL_COEDITOR"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "JOURNAL_COEDITOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-08-18"@en ;
    cif-:_description.text """
    Category of items recording coeditor details."""@en ;
    cif-:_name.category_id "JOURNAL"@en ;
    cif-:_name.object_id "JOURNAL_COEDITOR"@en ;
    rdfs:subClassOf :JOURNAL .

:JOURNAL_TECHEDITOR a owl:Class ;
    :prefLabel "JOURNAL_TECHEDITOR"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "JOURNAL_TECHEDITOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Category of items recording details of the technical editor
    processing this publication."""@en ;
    cif-:_name.category_id "JOURNAL"@en ;
    cif-:_name.object_id "JOURNAL_TECHEDITOR"@en ;
    rdfs:subClassOf :JOURNAL .

:PUBL a owl:Class ;
    :prefLabel "PUBL"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "PUBL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
    Data items in the PUBL category are used when submitting a
    manuscript for publication. They refer either to the paper as
    a whole, or to specific named elements within a paper (such as
    the title and abstract, or the Comment and Experimental
    sections of Acta Crystallographica Section C). The data items
    in the PUBL_BODY category should be used for the textual
    content of other submissions. Typically, each journal will
    supply a list of the specific items it requires in its Notes
    for Authors."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "PUBL"@en ;
    rdfs:subClassOf :PUBLICATION .

:REFLNS_SCALE a owl:Class ;
    :prefLabel "REFLNS_SCALE"@en ;
    cif-:_category_key.name "_reflns_scale.group_code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "REFLNS_SCALE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the scales needed to place
    measured structure factor coefficients on the same absolute scale."""@en ;
    cif-:_name.category_id "REFLNS"@en ;
    cif-:_name.object_id "REFLNS_SCALE"@en ;
    rdfs:subClassOf :REFLNS .

:SPACE_GROUP_SYMOP a owl:Class ;
    :prefLabel "SPACE_GROUP_SYMOP"@en ;
    cif-:_category_key.name "_space_group_symop.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "SPACE_GROUP_SYMOP"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe symmetry equivalent sites
    in the crystal unit cell."""@en ;
    cif-:_name.category_id "SPACE_GROUP"@en ;
    cif-:_name.object_id "SPACE_GROUP_SYMOP"@en ;
    rdfs:subClassOf :SPACE_GROUP .

:ATOM_ANALYTICAL a owl:Class ;
    :prefLabel "ATOM_ANALYTICAL"@en ;
    cif-:_category_key.name "_atom_analytical.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_ANALYTICAL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2022-11-19"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe elemental
    composition information used in crystallographic
    structure studies."""@en ;
    cif-:_description_example.case """
    loop_
    _atom_analytical.id
    _atom_analytical.analyte
    _atom_analytical.meas_id
    _atom_analytical.chemical_species
    _atom_analytical.analyte_mass_percent
    _atom_analytical.chemical_species_mass_percent
    1 Si  a 'Si O2'   ?     22.7
    2 Al  a 'Al2 O3'  ?     27.4
    3 Ti  b 'Ti O2'   ?      2.7
    4 Si  c .         10.5  .
    5 Si  d Si        11.7  11.7"""@en ;
    cif-:_description_example.detail """
    There are three separate determinations of Si content, and one each
    of Al and Ti. The amount of Al is reported as the mass percent of
    Al2O3. The equivalent amount of Al is not given. There are four
    different measurements presented in this table."""@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_ANALYTICAL"@en ;
    rdfs:subClassOf :ATOM .

:CHEMICAL_FORMULA a owl:Class ;
    :prefLabel "CHEMICAL_FORMULA"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "CHEMICAL_FORMULA"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the composition and chemical
    properties of the compound. The formula data items must agree
    with those that specify the density, unit-cell and Z values.

    The following rules apply to the construction of the data items
    _chemical_formula.analytical, *.structural and *.sum. For the
    data item *.moiety the formula construction is broken up into
    residues or moieties, i.e. groups of atoms that form a molecular
    unit or molecular ion. The rules given below apply within each
    moiety, but different requirements apply to the way that moieties
    are connected (see _chemical_formula.moiety).

    1. Only recognized element symbols may be used.

    2. Each element symbol is followed by a 'count' number. A count of
       '1' may be omitted.

    3. A space or parenthesis must separate each cluster of (element
       symbol + count).

    4. Where a group of elements is enclosed in parentheses, the
       multiplier for the group must follow the closing parentheses.
       That is, all element and group multipliers are assumed to be
       printed as subscripted numbers. [An exception to this rule
       exists for *.moiety formulae where pre- and post-multipliers
       are permitted for molecular units].

    5. Unless the elements are ordered in a manner that corresponds to
       their chemical structure, as in _chemical_formula.structural,
       the order of the elements within any group or moiety
       depends on whether or not carbon is present. If carbon is
       present, the order should be: C, then H, then the other
       elements in alphabetical order of their symbol. If carbon is
       not present, the elements are listed purely in alphabetical order
       of their symbol. This is the 'Hill' system used by Chemical
       Abstracts. This ordering is used in _chemical_formula.moiety
       and _chemical_formula.sum.

          _chemical_formula.IUPAC      '[Mo (C O)4 (C18 H33 P)2]'
          _chemical_formula.moiety     'C40 H66 Mo O4 P2'
          _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo'
          _chemical_formula.sum         'C40 H66 Mo O4 P2'
          _chemical_formula.weight      768.81"""@en ;
    cif-:_name.category_id "CHEMICAL"@en ;
    cif-:_name.object_id "CHEMICAL_FORMULA"@en ;
    rdfs:subClassOf :CHEMICAL .

:DIFFRN_RADIATION_WAVELENGTH a owl:Class ;
    :prefLabel "DIFFRN_RADIATION_WAVELENGTH"@en ;
    cif-:_category_key.name "_diffrn_radiation_wavelength.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_RADIATION_WAVELENGTH"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the wavelength of the
    radiation used in measuring diffraction intensities. Items may be
    looped to identify and assign weights to distinct wavelength
    components from a polychromatic beam."""@en ;
    cif-:_name.category_id "DIFFRN_RADIATION"@en ;
    cif-:_name.object_id "DIFFRN_RADIATION_WAVELENGTH"@en ;
    rdfs:subClassOf :DIFFRN_RADIATION .

:DIFFRN_STANDARDS a owl:Class ;
    :prefLabel "DIFFRN_STANDARDS"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_STANDARDS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-10"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify information about the
    standard reflections used in the diffraction measurement process."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_STANDARDS"@en ;
    rdfs:subClassOf :DIFFRN .

:GEOM_CONTACT a owl:Class ;
    :prefLabel "GEOM_CONTACT"@en ;
    cif-:_category_key.name "['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "GEOM_CONTACT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the interatomic
    contact distances in the structural model."""@en ;
    cif-:_method.expression """
    Loop  m1  as  model_site  {

       rb  =   m1.radius_bond    + _geom.bond_distance_incr
       rc  =   m1.radius_contact + _geom.contact_distance_incr

       Loop  m2  as  model_site  {

          If (m2.symop != '1_555')  Next
          radb  =   rb + m2.radius_bond
          radc  =   rc + m2.radius_contact
          label =   m2.label

          Loop  s  as  space_group_symop  :ns   {

             axyz      =   s.R * m2.fract_xyz + s.T

             Do i = -2,2 { Do j = -2,2 { Do k = -2,2 { # cell translations

                tran  =   List ([i,j,k])
                bxyz  =   axyz + tran
                cxyz  =  _atom_sites_Cartn_transform.matrix * bxyz
                d     =   Norm (cxyz - m1.Cartn_xyz)

                If (d < radb or d > radc) Next

                geom_contact( .atom_site_label_1        =  m1.label,
                              .site_symmetry_1          =  m1.symop,
                              .atom_site_label_2        =  label,
                              .site_symmetry_2          = Symop(ns+1,tran),
                              .distance  =  d  )
    }  }  }  }  }  }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "GEOM"@en ;
    cif-:_name.object_id "GEOM_CONTACT"@en ;
    rdfs:subClassOf :GEOM .

:PUBL_CONTACT_AUTHOR a owl:Class ;
    :prefLabel "PUBL_CONTACT_AUTHOR"@en ;
    cif-:_category_key.name "_publ_contact_author.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "PUBL_CONTACT_AUTHOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Category of items describing contact author(s) details."""@en ;
    cif-:_name.category_id "PUBL"@en ;
    cif-:_name.object_id "PUBL_CONTACT_AUTHOR"@en ;
    rdfs:subClassOf :PUBL .

:REFINE_LS_CLASS a owl:Class ;
    :prefLabel "REFINE_LS_CLASS"@en ;
    cif-:_category_key.name "_refine_ls_class.code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "REFINE_LS_CLASS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify information about the
    refinement of the structural model."""@en ;
    cif-:_name.category_id "REFINE_LS"@en ;
    cif-:_name.object_id "REFINE_LS_CLASS"@en ;
    rdfs:subClassOf :REFINE_LS .

:PUBL_AUTHOR a owl:Class ;
    :prefLabel "PUBL_AUTHOR"@en ;
    cif-:_category_key.name "_publ_author.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "PUBL_AUTHOR"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Category of data items recording the author information."""@en ;
    cif-:_name.category_id "PUBL"@en ;
    cif-:_name.object_id "PUBL_AUTHOR"@en ;
    rdfs:subClassOf :PUBL .

:VALENCE_PARAM a owl:Class ;
    :prefLabel "VALENCE_PARAM"@en ;
    cif-:_category_key.name "_valence_param.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "VALENCE_PARAM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of items for listing bond valences."""@en ;
    cif-:_name.category_id "VALENCE"@en ;
    cif-:_name.object_id "VALENCE_PARAM"@en ;
    rdfs:subClassOf :VALENCE .

:DIFFRN_RADIATION a owl:Class ;
    :prefLabel "DIFFRN_RADIATION"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_RADIATION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-10-15"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the wavelength of the
    radiation used in measuring diffraction intensities. To identify
    and assign weights to distinct wavelength components from a
    polychromatic beam, see DIFFRN_RADIATION_WAVELENGTH."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_RADIATION"@en ;
    rdfs:subClassOf :DIFFRN .

:DIFFRN_REFLNS_TRANSF_MATRIX a owl:Class ;
    :prefLabel "DIFFRN_REFLNS_TRANSF_MATRIX"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_REFLNS_TRANSF_MATRIX"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the elements of the matrix
    used to transform the reflection indices _diffrn_refln.hkl
    into _refln.hkl.
                                |11 12 13|
           (h k l) diffraction  |21 22 23|  =  (h' k' l')
                                |31 32 33|"""@en ;
    cif-:_name.category_id "DIFFRN_REFLNS"@en ;
    cif-:_name.object_id "DIFFRN_REFLNS_TRANSF_MATRIX"@en ;
    rdfs:subClassOf :DIFFRN_REFLNS .

:GEOM a owl:Class ;
    :prefLabel "GEOM"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "GEOM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the geometry
    of the structural model as derived from the atomic sites.
    The geometry is expressed in terms of the interatomic
    angles (GEOM_ANGLE data), covalent bond distances
    (GEOM_BOND data), contact distances (GEOM_CONTACT data),
    hydrogen bonds (GEOM_HBOND data) and torsion geometry
    (GEOM_TORSION data).
    Geometry data are usually redundant, in that they can be
    calculated from other more fundamental quantities in the data
    block. However, they serve the dual purposes of providing a
    check on the correctness of both sets of data and of enabling
    the most important geometric data to be identified for
    publication by setting the appropriate publication flag."""@en ;
    cif-:_name.category_id "MODEL"@en ;
    cif-:_name.object_id "GEOM"@en ;
    rdfs:subClassOf :MODEL .

:JOURNAL_DATE a owl:Class ;
    :prefLabel "JOURNAL_DATE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "JOURNAL_DATE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Category of items recording dates of publication processing."""@en ;
    cif-:_name.category_id "JOURNAL"@en ;
    cif-:_name.object_id "JOURNAL_DATE"@en ;
    rdfs:subClassOf :JOURNAL .

:PUBLICATION a owl:Class ;
    :prefLabel "PUBLICATION"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "PUBLICATION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2015-09-04"@en ;
    cif-:_description.text """
    The DICTIONARY group encompassing the CORE PUBLICATION data items defined
    and used within the Crystallographic Information Framework (CIF)."""@en ;
    cif-:_name.category_id "CIF_CORE"@en ;
    cif-:_name.object_id "PUBLICATION"@en ;
    rdfs:subClassOf :CIF_CORE .

:DATABASE_CODE a owl:Class ;
    :prefLabel "DATABASE_CODE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DATABASE_CODE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items recording database deposition. These data items
    are assigned by database managers and should only appear in a CIF if they
    originate from that source."""@en ;
    cif-:_name.category_id "DATABASE"@en ;
    cif-:_name.object_id "DATABASE_CODE"@en ;
    rdfs:subClassOf :DATABASE .

:DIFFRN_ORIENT_MATRIX a owl:Class ;
    :prefLabel "DIFFRN_ORIENT_MATRIX"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_ORIENT_MATRIX"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the matrix specifying the
    orientation of the crystal axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "DIFFRN_ORIENT"@en ;
    cif-:_name.object_id "DIFFRN_ORIENT_MATRIX"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT .

:GEOM_BOND a owl:Class ;
    :prefLabel "GEOM_BOND"@en ;
    cif-:_category_key.name "['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "GEOM_BOND"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the geometry bonds in the
    structural model as derived from the atomic sites."""@en ;
    cif-:_method.expression """
    dmin =  _geom.bond_distance_min

    Loop  m1  as  model_site  :i  {

       rad   =   m1.radius_bond + _geom.bond_distance_incr

       Loop  m2  as  model_site  :j  {

          If (i==j or m1.mole_index != m2.mole_index) Next

          d =  Norm (m1.Cartn_xyz - m2.Cartn_xyz)

          If (d<dmin or d>(rad+m2.radius_bond)) Next

          geom_bond( .atom_site_label_1        =  m1.label,
                     .atom_site_label_2        =  m2.label,
                     .site_symmetry_1          =  m1.symop,
                     .site_symmetry_2          =  m2.symop,
                     .distance  =  d  )
     }   }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "GEOM"@en ;
    cif-:_name.object_id "GEOM_BOND"@en ;
    rdfs:subClassOf :GEOM .

:REFLNS_CLASS a owl:Class ;
    :prefLabel "REFLNS_CLASS"@en ;
    cif-:_category_key.name "_reflns_class.code"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "REFLNS_CLASS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the properties of reflections
    in specific classes of reflections."""@en ;
    cif-:_name.category_id "REFLNS"@en ;
    cif-:_name.object_id "REFLNS_CLASS"@en ;
    rdfs:subClassOf :REFLNS .

:AUDIT a owl:Class ;
    :prefLabel "AUDIT"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "AUDIT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to record details about the
    creation and subsequent updating of the data block."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "AUDIT"@en ;
    rdfs:subClassOf :PUBLICATION .

:CELL_MEASUREMENT a owl:Class ;
    :prefLabel "CELL_MEASUREMENT"@en ;
    cif-:_category_key.name "_cell_measurement.diffrn_id"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "CELL_MEASUREMENT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2022-05-25"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the measurement of
    the cell parameters."""@en ;
    cif-:_name.category_id "CELL"@en ;
    cif-:_name.object_id "CELL_MEASUREMENT"@en ;
    rdfs:subClassOf :CELL .

:DIFFRN_SOURCE a owl:Class ;
    :prefLabel "DIFFRN_SOURCE"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_SOURCE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify information about the
    radiation source."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_SOURCE"@en ;
    rdfs:subClassOf :DIFFRN .

:EXPTL a owl:Class ;
    :prefLabel "EXPTL"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "EXPTL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the experimental work
    prior to diffraction measurements. These include crystallization
    crystal measurements and absorption-correction techniques used."""@en ;
    cif-:_name.category_id "CIF_CORE"@en ;
    cif-:_name.object_id "EXPTL"@en ;
    rdfs:subClassOf :CIF_CORE .

:GEOM_ANGLE a owl:Class ;
    :prefLabel "GEOM_ANGLE"@en ;
    cif-:_category_key.name "['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "GEOM_ANGLE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the geometry angles in the
    structural model as derived from the atomic sites."""@en ;
    cif-:_method.expression """
    dmin =  _geom.bond_distance_min

    Loop  m1  as  model_site  :i  {   # loop vertex model site

       rad1  =   m1.radius_bond + _geom.bond_distance_incr

       Loop  m2  as  model_site  :j  {  # loop first target site

          If (i==j or m1.mole_index != m2.mole_index) Next
          v1 =  m2.Cartn_xyz - m1.Cartn_xyz
          d1 =  Norm (v1)

          If (d1<dmin or d1>(rad1+m2.radius_bond))  Next

          rad2  =   m2.radius_bond + _geom.bond_distance_incr

          Loop  m3  as  model_site  :k>j  {  # loop second target site

             If (i==k or m1.mole_index != m3.mole_index) Next
             v2 =  m3.Cartn_xyz - m1.Cartn_xyz
             d2 =  Norm (v2)

             If (d2<dmin or d2>(rad2+m3.radius_bond)) Next

             angle =  Acosd ( v1*v2 / (d1*d2) )

             geom_angle( .atom_site_label_1  = m2.label,
                         .atom_site_label_2  = m1.label,
                         .atom_site_label_3  = m3.label,
                         .site_symmetry_1 = m2.symop,
                         .site_symmetry_2 = m1.symop,
                         .site_symmetry_3 = m3.symop,
                         .distances =  List ( d1, d2 ),
                         .value     =  angle )
    }   }   }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "GEOM"@en ;
    cif-:_name.object_id "GEOM_ANGLE"@en ;
    rdfs:subClassOf :GEOM .

:EXPTL_CRYSTAL_FACE a owl:Class ;
    :prefLabel "EXPTL_CRYSTAL_FACE"@en ;
    cif-:_category_key.name "['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "EXPTL_CRYSTAL_FACE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the dimensions of the
    crystal used in the diffraction measurements."""@en ;
    cif-:_name.category_id "EXPTL_CRYSTAL"@en ;
    cif-:_name.object_id "EXPTL_CRYSTAL_FACE"@en ;
    rdfs:subClassOf :EXPTL_CRYSTAL .

:GEOM_TORSION a owl:Class ;
    :prefLabel "GEOM_TORSION"@en ;
    cif-:_category_key.name "['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "GEOM_TORSION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the torsion angles in the
    structural model as derived from the atomic sites."""@en ;
    cif-:_method.expression """
    dmin =  _geom.bond_distance_min

    Loop  m1  as  model_site  :i  {

       rad1  =   m1.radius_bond + _geom.bond_distance_incr

       Loop  m2  as  model_site  :j  {

          If (i==j or m2.mole_index!=m1.mole_index) Next
          v21 =  m1.Cartn_xyz - m2.Cartn_xyz
          d21 =  Norm (v21)

          If (d21 < dmin or d21 > (rad1+m2.radius_bond)) Next
          rad2  =   m2.radius_bond + _geom.bond_distance_incr

          Loop  m3  as  model_site  :k  {

             If (k==i or k==j or m3.mole_index!=m2.mole_index) Next
             v23 =  m3.Cartn_xyz - m2.Cartn_xyz
             d23 =  Norm (v23)

             If (d23 < dmin or d23 > (rad2+m3.radius_bond)) Next
             rad3  =   m3.radius_bond + _geom.bond_distance_incr

             Loop  m4  as  model_site  :l  {

                If (l==k or l==j or l==i or m4.mole_index!=m3.mole_index) Next
                v34 =  m4.Cartn_xyz - m3.Cartn_xyz
                d34 =  Norm (v34)

                If (d34 < dmin or d34 > (rad3+m4.radius_bond)) Next

                u1    =   v21 ^ v23
                u2    =   v34 ^ v23

                angle =  Acosd ( u1 * u2 / ( Norm(u1) * Norm(u2) ) )
                If ( (u1^u2)*v23 < 0 ) angle = -angle

                geom_torsion(
                              .atom_site_label_1 = m1.label,
                              .atom_site_label_2 = m2.label,
                              .atom_site_label_3 = m3.label,
                              .atom_site_label_4 = m4.label,
                              .site_symmetry_1   = m1.symop,
                              .site_symmetry_2   = m2.symop,
                              .site_symmetry_3   = m3.symop,
                              .site_symmetry_4   = m4.symop,
                              .distances =  List ( d21,d23,d34 ),
                              .angle     =  angle )
    }   }   }    }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "GEOM"@en ;
    cif-:_name.object_id "GEOM_TORSION"@en ;
    rdfs:subClassOf :GEOM .

:ATOM_TYPE a owl:Class ;
    :prefLabel "ATOM_TYPE"@en ;
    cif-:_category_key.name "_atom_type.symbol"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_TYPE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-07-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe atomic type information
    used in crystallographic structure studies."""@en ;
    cif-:_method.expression """
    typelist  = List()

    Loop  a  as  atom_site  {
       type = a.type_symbol
       If( type not in typelist )  typelist ++= type
     }
     For type in typelist {
                             atom_type(.symbol         = type,
                                       .number_in_cell = '?'   )
     }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_TYPE"@en ;
    rdfs:subClassOf :ATOM .

:DIFFRN_ORIENT_REFLN a owl:Class ;
    :prefLabel "DIFFRN_ORIENT_REFLN"@en ;
    cif-:_category_key.name "['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_ORIENT_REFLN"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the reflections used to
    calculate the matrix which gives the orientation of the crystal
    axes to the diffractometer goniometer."""@en ;
    cif-:_name.category_id "DIFFRN_ORIENT"@en ;
    cif-:_name.object_id "DIFFRN_ORIENT_REFLN"@en ;
    rdfs:subClassOf :DIFFRN_ORIENT .

:GEOM_HBOND a owl:Class ;
    :prefLabel "GEOM_HBOND"@en ;
    cif-:_category_key.name "['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "GEOM_HBOND"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify the hydrogen bond
    distances in the structural model as derived from atomic sites."""@en ;
    cif-:_name.category_id "GEOM"@en ;
    cif-:_name.object_id "GEOM_HBOND"@en ;
    rdfs:subClassOf :GEOM .

:REFLNS_SHELL a owl:Class ;
    :prefLabel "REFLNS_SHELL"@en ;
    cif-:_category_key.name "['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "REFLNS_SHELL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the information about
    reflections divided into shells bounded by d resolution limits."""@en ;
    cif-:_name.category_id "REFLNS"@en ;
    cif-:_name.object_id "REFLNS_SHELL"@en ;
    rdfs:subClassOf :REFLNS .

:PUBL_SECTION a owl:Class ;
    :prefLabel "PUBL_SECTION"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "PUBL_SECTION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-05-07"@en ;
    cif-:_description.text """
    Manuscript section data if submitted in parts. See also
    _publ_manuscript.text and _publ_manuscript.processed.
    The _publ_section.exptl_prep, _publ_section.exptl_refinement
    and _publ_section.exptl_solution items are preferred for
    separating the chemical preparation, refinement and structure
    solution aspects of the experimental description."""@en ;
    cif-:_name.category_id "PUBL"@en ;
    cif-:_name.object_id "PUBL_SECTION"@en ;
    rdfs:subClassOf :PUBL .

:MODEL_SITE a owl:Class ;
    :prefLabel "MODEL_SITE"@en ;
    cif-:_category_key.name "['_model_site.label', '_model_site.symop']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "MODEL_SITE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe atomic sites and
    connections in the proposed atomic model."""@en ;
    cif-:_method.expression """
    atomlist  = List()
    Loop  a  as  atom_site  {
       axyz       =    a.fract_xyz
       cxyz       =   _atom_sites_Cartn_transform.matrix * axyz
       radb       =   _atom_type[a.type_symbol].radius_bond
       radc       =   _atom_type[a.type_symbol].radius_contact
       ls         =   List ( a.label, "1_555" )
       atomlist ++=   [ls, axyz, cxyz, radb, radc, 0]
    }

    molelist  = List()
    dmin     =  _geom.bond_distance_min
    m        =  0
    n        =  0

    For [ls1,a1,c1,rb1,rc1,m1] in atomlist  {
        If (m1 != 0) Next
        m         +=  1
        n         +=  1
        molelist ++=  [ls1,a1,c1,rb1,rc1,n,m]
        atomlist --=  [ls1,a1,c1,rb1,rc1,m]

        Repeat  {
            connect =  "no"

            For [ls2,a2,c2,rb2,rc2,n2,m2] in molelist  {
                If (m2 != m) Next

                For [ls3,a3,c3,rb3,rc3,m3] in atomlist  {
                    dmax  =  rb2 + rb3 + _geom.bond_distance_incr

                    Loop  s  as  space_group_symop  :ns   {

                        axyz      =   s.R * a3 + s.T
                        tran      =   Closest (axyz, a2)
                        bxyz      =   axyz + tran
                        cxyz      =  _atom_sites_Cartn_transform.matrix *bxyz
                        d         =   Norm (cxyz - c2)

                       If (d > dmin and d < dmax)          {
                           ls  =   List ( ls3[0], Symop(ns+1, tran) )

                           If (ls not in Strip(molelist,0))    {
                               n         +=  1
                               molelist ++=  [ls,bxyz,cxyz,rb3,rc3,n,m]
                               atomlist --=  [ls3,a3,c3,rb3,rc3,m]
                               connect    =  "yes"
        }   }   }   }   }
       If (connect == "no") Break
    }  }

    For [ls,ax,cx,rb,rc,n,m] in molelist  {

       model_site( .label              =  ls[0],
                   .symop           =  ls[1],
                   .fract_xyz       =  ax,
                   .Cartn_xyz       =  cx,
                   .radius_bond     =  rb,
                   .radius_contact  =  rc,
                   .index           =  n,
                   .mole_index      =  m  )
     }"""@en ;
    cif-:_method.purpose "Evaluation"@en ;
    cif-:_name.category_id "MODEL"@en ;
    cif-:_name.object_id "MODEL_SITE"@en ;
    rdfs:subClassOf :MODEL .

:SPACE_GROUP a owl:Class ;
    :prefLabel "SPACE_GROUP"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "SPACE_GROUP"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-13"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify space group
    information about the crystal used in the diffraction measurements.

    Space-group types are identified by their number as listed in
    International Tables for Crystallography Volume A, or by their
    Schoenflies symbol. Specific settings of the space groups can
    be identified by their Hall symbol, by specifying their
    symmetry operations or generators, or by giving the
    transformation that relates the specific setting to the
    reference setting based on International Tables Volume A and
    stored in this dictionary.

    The commonly used Hermann-Mauguin symbol determines the
    space-group type uniquely, but several different Hermann-Mauguin
    symbols may refer to the same space-group type. A
    Hermann-Mauguin symbol contains information on the choice of
    the basis, but not on the choice of origin.

    Ref: International Tables for Crystallography (2002). Volume A,
         Space-group symmetry, edited by Th. Hahn, 5th ed.
         Dordrecht: Kluwer Academic Publishers."""@en ;
    cif-:_name.category_id "EXPTL"@en ;
    cif-:_name.object_id "SPACE_GROUP"@en ;
    rdfs:subClassOf :EXPTL .

:REFLNS a owl:Class ;
    :prefLabel "REFLNS"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "REFLNS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify parameters for the complete
    set of reflections used in the structure refinement process. Note that
    these parameters are often similar measures to those defined in the
    DIFFRN categories, but differ in that the parameters refer to the
    reduced/transformed reflections which have been used to refine the
    atom site data in the ATOM_SITE category. The DIFFRN definitions refer
    to the diffraction measurements and the raw reflection data."""@en ;
    cif-:_name.category_id "DIFFRACTION"@en ;
    cif-:_name.object_id "REFLNS"@en ;
    rdfs:subClassOf :DIFFRACTION .

:JOURNAL a owl:Class ;
    :prefLabel "JOURNAL"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "JOURNAL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-12-11"@en ;
    cif-:_description.text """
    Category of items recording details about the book-keeping
    by the journal staff when processing a CIF submitted for
    publication.  The creator of a CIF will not normally specify
    these data items."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "JOURNAL"@en ;
    rdfs:subClassOf :PUBLICATION .

:DIFFRN_REFLNS a owl:Class ;
    :prefLabel "DIFFRN_REFLNS"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN_REFLNS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-26"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the overall reflection
    measurement information."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_REFLNS"@en ;
    rdfs:subClassOf :DIFFRN .

:CITATION a owl:Class ;
    :prefLabel "CITATION"@en ;
    cif-:_category_key.name "_citation.id"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "CITATION"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    Data items in the CITATION category record details about the
    literature cited as being relevant to the contents of the data
    block."""@en ;
    cif-:_name.category_id "PUBLICATION"@en ;
    cif-:_name.object_id "CITATION"@en ;
    rdfs:subClassOf :PUBLICATION .

:ATOM_SITES_CARTN_TRANSFORM a owl:Class ;
    :prefLabel "ATOM_SITES_CARTN_TRANSFORM"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "ATOM_SITES_CARTN_TRANSFORM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the matrix elements
    used to transform fractional coordinates into Cartesian coordinates
    of all atom sites in a crystal structure."""@en ;
    cif-:_name.category_id "ATOM_SITES"@en ;
    cif-:_name.object_id "ATOM_SITES_CARTN_TRANSFORM"@en ;
    rdfs:subClassOf :ATOM_SITES .

:ATOM_SITES_FRACT_TRANSFORM a owl:Class ;
    :prefLabel "ATOM_SITES_FRACT_TRANSFORM"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "ATOM_SITES_FRACT_TRANSFORM"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-03-03"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the matrix elements
    used to transform Cartesian coordinates into fractional coordinates
    of all atom sites in a crystal structure."""@en ;
    cif-:_name.category_id "ATOM_SITES"@en ;
    cif-:_name.object_id "ATOM_SITES_FRACT_TRANSFORM"@en ;
    rdfs:subClassOf :ATOM_SITES .

:DIFFRN a owl:Class ;
    :prefLabel "DIFFRN"@en ;
    cif-:_category_key.name "_diffrn.id"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "DIFFRN"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2022-05-09"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the diffraction experiment."""@en ;
    cif-:_name.category_id "DIFFRACTION"@en ;
    cif-:_name.object_id "DIFFRN"@en ;
    rdfs:subClassOf :DIFFRACTION .

:EXPTL_CRYSTAL a owl:Class ;
    :prefLabel "EXPTL_CRYSTAL"@en ;
    cif-:_category_key.name "_exptl_crystal.id"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "EXPTL_CRYSTAL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2022-05-09"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify information about
    crystals used in the diffraction measurements."""@en ;
    cif-:_name.category_id "EXPTL"@en ;
    cif-:_name.object_id "EXPTL_CRYSTAL"@en ;
    rdfs:subClassOf :EXPTL .

:CHEMICAL a owl:Class ;
    :prefLabel "CHEMICAL"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "CHEMICAL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-22"@en ;
    cif-:_description.text """
    The CATEGORY of data items which describe the composition and
    chemical properties of the compound under study. The formula data
    items must be consistent with the density, unit-cell and Z values."""@en ;
    cif-:_name.category_id "EXPTL"@en ;
    cif-:_name.object_id "CHEMICAL"@en ;
    rdfs:subClassOf :EXPTL .

:ATOM_TYPE_SCAT a owl:Class ;
    :prefLabel "ATOM_TYPE_SCAT"@en ;
    cif-:_category_key.name "_atom_type_scat.symbol"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_TYPE_SCAT"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe atomic scattering
    information used in crystallographic structure studies."""@en ;
    cif-:_name.category_id "ATOM_TYPE"@en ;
    cif-:_name.object_id "ATOM_TYPE_SCAT"@en ;
    rdfs:subClassOf :ATOM_TYPE .

:DIFFRN_REFLN a owl:Class ;
    :prefLabel "DIFFRN_REFLN"@en ;
    cif-:_category_key.name "_diffrn_refln.hkl"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "DIFFRN_REFLN"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items which specify the reflection measurements,
    prior to data reduction and merging."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "DIFFRN_REFLN"@en ;
    rdfs:subClassOf :DIFFRN .

:REFLN a owl:Class ;
    :prefLabel "REFLN"@en ;
    cif-:_category_key.name "['_refln.index_h', '_refln.index_k', '_refln.index_l']"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "REFLN"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2021-06-29"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the reflection data
    used in the refinement of a crystallographic structure model."""@en ;
    cif-:_name.category_id "DIFFRACTION"@en ;
    cif-:_name.object_id "REFLN"@en ;
    rdfs:subClassOf :DIFFRACTION .

:ATOM_SITE_ANISO a owl:Class ;
    :prefLabel "ATOM_SITE_ANISO"@en ;
    cif-:_category_key.name "_atom_site_aniso.label"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_SITE_ANISO"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-01-16"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the anisotropic atomic
    displacement parameters of the atomic sites in a crystal structure."""@en ;
    cif-:_name.category_id "ATOM_SITE"@en ;
    cif-:_name.object_id "ATOM_SITE_ANISO"@en ;
    rdfs:subClassOf :ATOM_SITE .

:REFINE_LS a owl:Class ;
    :prefLabel "REFINE_LS"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "REFINE_LS"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2012-11-20"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to specify information about the
    refinement of the structural model."""@en ;
    cif-:_name.category_id "REFINE"@en ;
    cif-:_name.object_id "REFINE_LS"@en ;
    rdfs:subClassOf :REFINE .

:ATOM_SITE a owl:Class ;
    :prefLabel "ATOM_SITE"@en ;
    cif-:_category_key.name "_atom_site.label"@en ;
    cif-:_definition.class "Loop"@en ;
    cif-:_definition.id "ATOM_SITE"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-02-03"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe atom site information
    used in crystallographic structure studies."""@en ;
    cif-:_description_example.case "['\\n         loop_\\n           _atom_site.label\\n           _atom_site.occupancy\\n           _atom_site.disorder_assembly\\n           _atom_site.disorder_group\\n            C1     1      .     .\\n            H11A   .5     M     1\\n            H12A   .5     M     1\\n            H13A   .5     M     1\\n            H11B   .5     M     2\\n            H12B   .5     M     2\\n            H13B   .5     M     2', '\\n         loop_\\n           _atom_site.label\\n           _atom_site.type_symbol\\n           _atom_site.fract_x\\n           _atom_site.fract_y\\n           _atom_site.fract_z\\n           _atom_site.occupancy\\n           _atom_site.disorder_assembly\\n           _atom_site.disorder_group\\n            Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2)  1       . .\\n            Co1 Co 0.77504(2) 0.66957(4) 0.54249(2)  0.78(3) A 1\\n            Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2)  0.22(3) A 2\\n            O1   O 0.85532(9) 0.95747(19) 0.28965(9) 1       . .\\n            O2   O 0.84868(9) 0.94662(19) 0.14953(8) 1       . .\\n            # ...']"@en ;
    cif-:_description_example.detail "[\"\\n         A hypothetical example of a positional disorder description. Disorder\\n         assembly 'M' describes a methyl group with two alternative\\n         configurations '1' and '2':\\n\\n                            H11B    H11A      H13B\\n                              .      |      .\\n                                .    |    .\\n                                  .  |  .\\n                                     C1 --------C2---\\n                                   / .  \\\\\\n                                 /   .    \\\\\\n                               /     .      \\\\\\n                            H12A    H12B    H13A\", \"\\n         An example of a compositional disorder description. Disorder assembly\\n         'A' describes a site that is simultaneously occupied by Co and Mn\\n         atoms which are assigned to disorder group '1' and disorder group '2'\\n         respectively.\\n\\n         The example was created based on data from:\\n             Li, Ang et al. (2021). Dalton Transactions, 50(2), 681-688.\\n             https://doi.org/10.1039/d0dt03269g\"]"@en ;
    cif-:_name.category_id "ATOM"@en ;
    cif-:_name.object_id "ATOM_SITE"@en ;
    rdfs:subClassOf :ATOM .

:CELL a owl:Class ;
    :prefLabel "CELL"@en ;
    cif-:_category_key.name "_cell.diffrn_id"@en ;
    cif-:_definition.class "Set"@en ;
    cif-:_definition.id "CELL"@en ;
    cif-:_definition.scope "Category"@en ;
    cif-:_definition.update "2023-03-02"@en ;
    cif-:_description.text """
    The CATEGORY of data items used to describe the parameters of
    the crystal unit cell."""@en ;
    cif-:_name.category_id "DIFFRN"@en ;
    cif-:_name.object_id "CELL"@en ;
    rdfs:subClassOf :DIFFRN .