#\#CIF_2.0
##############################################################################
#                                                                            #
#                        Powder CIF Dictionary                               #
#                                                                            #
#  CIF data definitions specifically for powder diffraction applications.    #
#                                                                            #
#               Converted from DDL1 to DDLm 26 June 2014                     #
#                                                                            #
##############################################################################

data_CIF_POW

    _dictionary.title             CIF_POW
    _dictionary.class             Instance
    _dictionary.version           2.5.0
    _dictionary.date              2024-05-15
    _dictionary.uri
https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic
    _dictionary.ddl_conformance   3.11.10
    _dictionary.namespace         CifPow
    _description.text
;
    The CIF_POW dictionary records the definitions of data items needed in
    powder diffraction studies. Note that unlike most IUCr CIF
    dictionaries, the data name is not always constructed as
    <category>.<object>.
;

save_PD_GROUP

    _definition.id                PD_GROUP
    _definition.scope             Category
    _definition.class             Head
    _definition.update            2024-05-15
    _description.text
;
    Groups all of the categories of definitions in the powder
    diffraction study of materials.
;
    _name.category_id             CIF_POW
    _name.object_id               PD_GROUP

    _import.get
        [
         {'dupl':Ignore  'file':cif_core.dic  'mode':Full  'save':CIF_CORE_HEAD}
        ]

save_

save_PD_AMORPHOUS

    _definition.id                PD_AMORPHOUS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-08
    _description.text
;
    This section contains information about peaks in an amorphous phase
    extracted from the measured or, if present, the processed diffractogram.
    Each peak in this table will have a unique label
    (see _pd_amorphous.peak_id).

    See PD_PEAK for details on the specific peak parameters that may be
    recorded. Each amorphous peak may or may not be associated with an indexed
    reflection, and as such, an "amorphous" phase could represent a material
    with an unknown crystal structure. Amorphous peaks do not correspond to
    background, and should not be used as such.

    Note that peak positions are customarily determined from the processed
    diffractogram, and thus corrections for position and intensity will have
    been previously applied.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_AMORPHOUS

    loop_
      _category_key.name
         '_pd_amorphous.peak_id'
         '_pd_amorphous.phase_id'

save_

save_pd_amorphous.peak_id

    _definition.id                '_pd_amorphous.peak_id'
    _definition.update            2023-01-08
    _description.text
;
    An arbitrary code is assigned to each peak in an amorphous phase.

    Used to link with _pd_peak.id. Each peak will have a unique code. In cases
    where two peaks are severely overlapped, it may be desirable to list them as
    a single peak.

    A peak ID must be included for every amorphous peak.
;
    _name.category_id             pd_amorphous
    _name.object_id               peak_id
    _name.linked_item_id          '_pd_peak.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_amorphous.peak_overall_id

    _definition.id                '_pd_amorphous.peak_overall_id'
    _definition.update            2023-04-13
    _description.text
;
    A code linking to general information about peak description and
    determination for the amorphous phase peaks.
;
    _name.category_id             pd_amorphous
    _name.object_id               peak_overall_id
    _name.linked_item_id          '_pd_peak_overall.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_amorphous.phase_id

    _definition.id                '_pd_amorphous.phase_id'
    _definition.update            2023-01-08
    _description.text
;
    The phase (see _pd_phase.id) to which the amorphous peak relates.
;
    _name.category_id             pd_amorphous
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_PD_BACKGROUND

    _definition.id                PD_BACKGROUND
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-09
    _description.text
;
    This category defines various background functions that could be used when
    calculating diffractograms.

    The data items list here allow for the recording of the various coefficients
    used, rather than a complete enumeration of the value of the background
    calculated at every data point; although doing so is still possible - see
    _pd_proc.intensity_bkg_calc.

    The computed background values should include all normalization corrections,
    and thus are specified on the same scale as the observed intensities
    (_pd_meas.counts_* or _pd_meas.intensity_*, and _pd_calc.intensity_total).

    If more than one type of background is specified for a particular
    diffractogram, then it is assumed they are linearly additive.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_BACKGROUND

    loop_
      _category_key.name
         '_pd_background.diffractogram_id'
         '_pd_background.id'

    loop_
      _description_example.case
      _description_example.detail
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.air_or_thermal_diffuse_order
         _pd_background.air_or_thermal_diffuse_coef_1
         _pd_background.air_or_thermal_diffuse_coef_2
         1   0   1.5       0
         2   1   0.0747    0.954
         3   2   0.00132   0.912
;
;
         Corresponds to a 2nd order thermal diffuse scattering background
         equation:

         bkg = (1.5) +
               (0.0747*q^2^ + 0.954/q^2^) +
               (0.0132*(q^4^/2) + 0.912*(2/q^4^))
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.air_or_thermal_diffuse_coefs_1
         _pd_background.air_or_thermal_diffuse_coefs_2
         1   [1.5 0.0747 0.00132]   [0   0.954  0.912]
;
;
         Corresponds to a 2nd order thermal diffuse scattering background
         equation:

         bkg = (1.5) +
               (0.0747*q^2^ + 0.954/q^2^) +
               (0.0132*(q^4^/2) + 0.912*(2/q^4^))
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_order
         _pd_background.Chebyshev_coef
         _pd_background.Chebyshev_coef_su
         _pd_background.X_coordinate
         1   0     4.219   1.30   time-of-flight
         2   1    25.114   1.62   time-of-flight
         3   2   -10.012   1.02   time-of-flight
         4   3     6.720   0.66   time-of-flight
;
;
         Corresponds to a 3rd order Chebyshev polynomial with the zeroth
         through third order coefficients having the values 4.219, 25.114,
         -10.012, and 6.720. Each value has a standard uncertainty of 1.30,
         1.62, 1.02, and 0.66, respectively.

         The X-coordinate against which the background function is calculated
         is time-of-flight in microseconds.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_coefs
         _pd_background.Chebyshev_coefs_su
         1   [4.219 25.114 -10.012 6.720]   [1.30 1.62 1.02 0.66]
;
;
         Corresponds to a 3rd order Chebyshev polynomial with the zeroth
         through third order coefficients having the values 4.219, 25.114,
         -10.012, and 6.720. Each value has a standard uncertainty of 1.30,
         1.62, 1.02, and 0.66, respectively.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.line_segment_X
         _pd_background.line_segment_intensity
         _pd_background.X_coordinate
         1    5.0   150.7   2theta_corrected
         2   10.0    74.3   2theta_corrected
         3   20.0    36.5   2theta_corrected
         4   40.0    33.2   2theta_corrected
         5   80.0    24.5   2theta_corrected
         6  147.0    35.6   2theta_corrected
;
;
         Corresponds to a 5 line-segment background, fixed at the six X,Y
         coordinate pairs given. Values of the background for any given x are
         found by linearly interpolating between the nearest X values given in
         the above loop.

         The X-coordinate against which the background function is calculated
         is corrected 2θ in degrees.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_coefs
         _pd_background.polynomial_coefs
         _pd_background.polynomial_powers
         _pd_background.X_coordinate
         1
         [4.219 25.114 -10.012 6.720]
         [1049.69  5016.63]   [-1 -2]
         2theta
;
;
         Corresponds to the linear combination of a 3rd order Chebyshev
         polynomial with a standard polynomial background.

         The Chebyshev polynomial coefficients are 4.219, 25.114, -10.012, and
         6.720. The standard polynomial equation is
             bkg = 1049.69/X + 5016.63/X^2^

         The X-coordinate against which the background function is calculated
         is 2θ in degrees.
;

save_

save_pd_background.air_or_thermal_diffuse_coef_1

    _definition.id                '_pd_background.air_or_thermal_diffuse_coef_1'
    _definition.update            2023-02-02
    _description.text
;
    The value of the first coefficient used in an equation representing the
    background due to thermal diffuse scattering and/or air scattering, in a
    calculated diffractogram. This equation can account for background
    contributions at both high and low q. The first coefficient accounts for
    background contributions that increase with q. Must be given with a
    _pd_background.air_or_thermal_diffuse_order value.

    The background equation is of the form:

        bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)

    where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
    coef_2, respectively, j is the order of the equation as given in
    _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
    diffraction vector, defined as

        q = 4πsin(θ)/λ

    where θ is the diffraction angle and λ is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_1
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.air_or_thermal_diffuse_coef_1_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coef_1_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.air_or_thermal_diffuse_coef_1.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_1_su
    _name.linked_item_id          '_pd_background.air_or_thermal_diffuse_coef_1'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.air_or_thermal_diffuse_coef_2

    _definition.id                '_pd_background.air_or_thermal_diffuse_coef_2'
    _definition.update            2023-02-02
    _description.text
;
    The value of the first coefficient used in an equation representing the
    background due to thermal diffuse scattering and/or air scattering, in a
    calculated diffractogram. This equation can account for background
    contributions at both high and low q. The second coefficient accounts for
    background contributions that decrease with q. Must be given with a
    _pd_background.air_or_thermal_diffuse_order value.

    The background equation is of the form:

        bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)

    where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
    coef_2, respectively, j is the order of the equation as given in
    _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
    diffraction vector, defined as

        q = 4πsin(θ)/λ

    where θ is the diffraction angle and λ is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_2
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.air_or_thermal_diffuse_coef_2_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coef_2_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.air_or_thermal_diffuse_coef_2.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_2_su
    _name.linked_item_id          '_pd_background.air_or_thermal_diffuse_coef_2'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.air_or_thermal_diffuse_coefs_1

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_1'
    _definition.update            2023-06-13
    _description.text
;
    List of the first coefficients used in an equation representing the
    background due to thermal diffuse scattering and/or air scattering, in a
    calculated diffractogram.

    See _pd_background.air_or_thermal_diffuse_coef_1.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_1
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.air_or_thermal_diffuse_coefs_1_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_1_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.air_or_thermal_diffuse_coefs_1.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_1_su
    _name.linked_item_id
        '_pd_background.air_or_thermal_diffuse_coefs_1'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.air_or_thermal_diffuse_coefs_2

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_2'
    _definition.update            2023-06-13
    _description.text
;
    List of the second coefficients used in an equation representing the
    background due to thermal diffuse scattering and/or air scattering, in a
    calculated diffractogram.

    See _pd_background.air_or_thermal_diffuse_coef_2.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_2
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.air_or_thermal_diffuse_coefs_2_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_2_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.air_or_thermal_diffuse_coefs_2.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_2_su
    _name.linked_item_id
        '_pd_background.air_or_thermal_diffuse_coefs_2'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.air_or_thermal_diffuse_order

    _definition.id                '_pd_background.air_or_thermal_diffuse_order'
    _definition.update            2023-02-02
    _description.text
;
    The value of an order used in an equation representing the
    background due to thermal diffuse scattering and/or air scattering, in a
    calculated diffractogram. Must be given with
    _pd_background.air_or_thermal_diffuse_coef_1 and coef_2 values.

    The background equation is of the form:

        bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)

    where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
    coef_2, respectively, j is the order of the equation as given in
    _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
    diffraction vector, defined as

        q = 4πsin(θ)/λ

    where θ is the diffraction angle and λ is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_order
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_

save_pd_background.chebyshev_coef

    _definition.id                '_pd_background.Chebyshev_coef'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a Chebyshev polynomial equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.Chebyshev_order value.

    The Chebyshev polynomial is of the first kind, and can be represented by the
    recurrence relation

        T~0~(x) = 1
        T~1~(x) = x
        T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x).

    where n represents the order of the polynomial, and x is the X-coordinate in
    which the diffractogram was calculated, normalised to the range -1:1.

    The background equation using Chebyshev polynomials is of the form:

        bkg = Sum( coef * T~n~(x))
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coef
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.chebyshev_coef_su

    _definition.id                '_pd_background.Chebyshev_coef_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.Chebyshev_coef.
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coef_su
    _name.linked_item_id          '_pd_background.Chebyshev_coef'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.chebyshev_coefs

    _definition.id                '_pd_background.Chebyshev_coefs'
    _definition.update            2023-06-13
    _description.text
;
    List of coefficients used in a Chebyshev equation representing the
    background in a calculated diffractogram.

    See _pd_background.Chebyshev_coef.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coefs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.chebyshev_coefs_su

    _definition.id                '_pd_background.Chebyshev_coefs_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.Chebyshev_coefs.
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coefs_su
    _name.linked_item_id          '_pd_background.Chebyshev_coefs'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.chebyshev_order

    _definition.id                '_pd_background.Chebyshev_order'
    _definition.update            2023-02-02
    _description.text
;
    The value of an order used in a Chebyshev polynomial equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.Chebyshev_coef value.

    The Chebyshev polynomial is of the first kind, and can be represented by the
    recurrence relation

        T~0~(x) = 1
        T~1~(x) = x
        T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x).

    where n represents the order of the polynomial, and x is the X-coordinate in
    which the diffractogram was calculated, normalised to the range -1:1.

    The background equation using Chebyshev polynomials is of the form:

        bkg = Sum( coef * T~n~(x))
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_order
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_

save_pd_background.cosine_fourier_series_coef

    _definition.id                '_pd_background.cosine_Fourier_series_coef'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a cosine Fourier series equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.cosine_Fourier_series_order value.

    The background equation using a cosine Fourier series is of the form:

        bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N)

    where x is the 2θ value for that particular step, or some other
    X-coordinate normalised to the range 0:180 degrees, j is the order
    of the coefficient, and N represent the upper limit on the number of
    coefficients used.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coef
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.cosine_fourier_series_coef_su

    _definition.id                '_pd_background.cosine_Fourier_series_coef_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.cosine_Fourier_series_coef.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coef_su
    _name.linked_item_id          '_pd_background.cosine_Fourier_series_coef'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.cosine_fourier_series_coefs

    _definition.id                '_pd_background.cosine_Fourier_series_coefs'
    _definition.update            2023-06-13
    _description.text
;
    The value of a coefficient used in a cosine Fourier series equation
    representing the background in a calculated diffractogram.

    See _pd_background.cosine_Fourier_series_coef.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coefs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.cosine_fourier_series_coefs_su

    _definition.id
        '_pd_background.cosine_Fourier_series_coefs_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.cosine_Fourier_series_coefs.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coefs_su
    _name.linked_item_id          '_pd_background.cosine_Fourier_series_coefs'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.cosine_fourier_series_order

    _definition.id                '_pd_background.cosine_Fourier_series_order'
    _definition.update            2023-01-14
    _description.text
;
    The value of an order used in a cosine Fourier series equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.cosine_Fourier_series_coef value.

    The background equation using a cosine Fourier series is of the form:

        bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N)

    where x is the 2θ value for that particular step, or some other
    X-coordinate normalised to the range 0:180 degrees, j is the order
    of the coefficient, and N represent the upper limit on the number of
    coefficients used.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_order
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_

save_pd_background.debye_diffuse_amp

    _definition.id                '_pd_background.Debye_diffuse_amp'
    _definition.update            2023-02-02
    _description.text
;
    The value of the amplitude in a Debye diffuse scattering equation
    representing the background in a calculated diffractogram.

    The background equation is of the form

        bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)

    where sinc(X) is defined as

        sinc(X) = sin(X) / X

    and where q is the magnitude of the diffraction vector, defined as

        q = 4πsin(θ)/λ

    where θ is the diffraction angle and λ is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_amp
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.debye_diffuse_amp_su

    _definition.id                '_pd_background.Debye_diffuse_amp_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.Debye_diffuse_amp.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_amp_su
    _name.linked_item_id          '_pd_background.Debye_diffuse_amp'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.debye_diffuse_displace

    _definition.id                '_pd_background.Debye_diffuse_displace'
    _definition.update            2023-02-02
    _description.text
;
    The value of the displacement in a Debye diffuse scattering equation
    representing the background in a calculated diffractogram.

    The background equation is of the form

        bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)

    where sinc(X) is defined as

        sinc(X) = sin(X) / X

    and where q is the magnitude of the diffraction vector, defined as

        q = 4πsin(θ)/λ

    where θ is the diffraction angle and λ is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_displace
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   angstrom_squared

save_

save_pd_background.debye_diffuse_displace_su

    _definition.id                '_pd_background.Debye_diffuse_displace_su'
    _definition.update            2023-01-09
    _description.text
;
    Standard uncertainty of _pd_background.Debye_diffuse_displace.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_displace_su
    _name.linked_item_id          '_pd_background.Debye_diffuse_displace'
    _units.code                   angstrom_squared

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.debye_diffuse_dist

    _definition.id                '_pd_background.Debye_diffuse_dist'
    _definition.update            2023-02-02
    _description.text
;
    The value of the distance in a Debye diffuse scattering equation
    representing the background in a calculated diffractogram.

    The background equation is of the form

        bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)

    where sinc(X) is defined as

        sinc(X) = sin(X) / X

    and where q is the magnitude of the diffraction vector, defined as

        q = 4πsin(θ)/λ

    where θ is the diffraction angle and λ is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_dist
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   angstroms

save_

save_pd_background.debye_diffuse_dist_su

    _definition.id                '_pd_background.Debye_diffuse_dist_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.Debye_diffuse_dist.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_dist_su
    _name.linked_item_id          '_pd_background.Debye_diffuse_dist'
    _units.code                   angstroms

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.diffractogram_id

    _definition.id                '_pd_background.diffractogram_id'
    _definition.update            2023-01-08
    _description.text
;
    A diffractogram id to which the background equation relates.
;
    _name.category_id             pd_background
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_background.id

    _definition.id                '_pd_background.id'
    _definition.update            2023-01-08
    _description.text
;
    An arbitrary code identifying part of a background equation.
;
    _name.category_id             pd_background
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_pd_background.line_segment_intensities

    _definition.id                '_pd_background.line_segment_intensities'
    _definition.update            2023-06-13
    _description.text
;
    List of intensities used to create many straight-line segments representing
    the background in a calculated diffractogram.

    See _pd_background.line_segment_intensity.

    Must be in the same order as the X-coordinate values in
    _pd_background.line_segment_Xs.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensities
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.line_segment_intensities_su

    _definition.id                '_pd_background.line_segment_intensities_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.line_segment_intensities.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensities_su
    _name.linked_item_id          '_pd_background.line_segment_intensities'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.line_segment_intensity

    _definition.id                '_pd_background.line_segment_intensity'
    _definition.update            2023-02-02
    _description.text
;
    The Y coordinate in an X,Y coordinate pair representing an X coordinate as
    defined in _pd_background.X_coordinate and intensity on the same scale as
    the calculated diffractogram intensities. Must be given with a value
    of _pd_background.line_segment_X to create a valid X,Y coordinate pair.

    It is intended that at least two X,Y coordinate pairs are given, and that
    the line segments between them form the background function.

    The value of the background function at a point x, is of the form:

               (intensity_2 - intensity_1)
        bkg =  --------------------------- * (x - X_1) + intensity_1
                       (X_2 - X_1)

    where the X-coordinate is the coordinate in which the diffractogram was
    calculated, and the function is defined only over the range X_1:X_2,
    where X_1 and X_2 are taken as the closest values of
    _pd_background.line_segment_X to the given x value, and intensity_1 and
    intensity_2 are their associated intensity values.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensity
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.line_segment_intensity_su

    _definition.id                '_pd_background.line_segment_intensity_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.line_segment_intensity.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensity_su
    _name.linked_item_id          '_pd_background.line_segment_intensity'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.line_segment_x

    _definition.id                '_pd_background.line_segment_X'
    _definition.update            2023-02-02
    _description.text
;
    The X-coordinate in an X,Y coordinate pair representing an X coordinate as
    defined in _pd_background.X_coordinate and intensity on the same scale as
    the calculated diffractogram intensities. Must be given with a value
    of _pd_background.line_segment_intensity to create a valid X,Y coordinate
    pair.

    It is intended that at least two X,Y coordinate pairs are given, and that
    the line segments between them form the background function.

    The value of the background function at a point x, is of the form:

               (intensity_2 - intensity_1)
        bkg =  --------------------------- * (x - X_1) + intensity_1
                       (X_2 - X_1)

    where the X-coordinate is the coordinate in which the diffractogram was
    calculated, and the function is defined only over the range X_1:X_2,
    where X_1 and X_2 are taken as the closest values of
    _pd_background.line_segment_X to the given x value, and intensity_1 and
    intensity_2 are their associated intensity values.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_X
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.line_segment_xs

    _definition.id                '_pd_background.line_segment_Xs'
    _definition.update            2023-06-13
    _description.text
;
    List of X-coordinates used to create many straight-line segments
    representing the background in a calculated diffractogram.

    See _pd_background.line_segment_X.

    Must be in the same order as the intensity values in
    _pd_background.line_segment_intensities.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_Xs
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.peak_id

    _definition.id                '_pd_background.peak_id'
    _definition.update            2023-01-08
    _description.text
;
    An arbitrary code is assigned to a peak in the background.

    Used to link with _pd_peak.id. Each peak will have a unique code. In cases
    where two peaks are severely overlapped, it may be desirable to list them as
    a single peak.

    A peak ID must be included for every amorphous peak.
;
    _name.category_id             pd_background
    _name.object_id               peak_id
    _name.linked_item_id          '_pd_peak.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_background.peak_overall_id

    _definition.id                '_pd_background.peak_overall_id'
    _definition.update            2023-04-13
    _description.text
;
    A code linking to general information about peak description and
    determination for the background peaks.
;
    _name.category_id             pd_background
    _name.object_id               peak_overall_id
    _name.linked_item_id          '_pd_peak_overall.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_background.polynomial_coef

    _definition.id                '_pd_background.polynomial_coef'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a polynomial equation representing the
    background in a calculated diffractogram. Must be given with a
    _pd_background.polynomial_power value.

    The background equation is of the form:

        bkg = Sum( coef * X_coord ^ power)

    where the X-coordinate is coordinate in which the diffractogram was
    calculated.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coef
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   arbitrary

save_

save_pd_background.polynomial_coef_su

    _definition.id                '_pd_background.polynomial_coef_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_coef.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coef_su
    _name.linked_item_id          '_pd_background.polynomial_coef'
    _units.code                   arbitrary

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.polynomial_coefs

    _definition.id                '_pd_background.polynomial_coefs'
    _definition.update            2023-06-13
    _description.text
;
    List of coefficients used in a polynomial equation representing the
    background in a calculated diffractogram.

    See _pd_background.polynomial_coef.

    Must be in the same order as the powers in
    _pd_background.polynomial_powers. Values at the same index in each list
    are corresponding coefficient-power pairs.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coefs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   arbitrary

save_

save_pd_background.polynomial_coefs_su

    _definition.id                '_pd_background.polynomial_coefs_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_coefs.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coefs_su
    _name.linked_item_id          '_pd_background.polynomial_coefs'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   arbitrary

save_

save_pd_background.polynomial_power

    _definition.id                '_pd_background.polynomial_power'
    _definition.update            2023-01-08
    _description.text
;
    The value of a power used in a polynomial equation representing the
    background in a calculated diffractogram. Must be given with a
    _pd_background.polynomial_coef value.

    The background equation is of the form:

        bkg = Sum( coef * X_coord ^ power)

    where the X-coordinate is coordinate in which the diffractogram was
    calculated.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_power
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.polynomial_power_su

    _definition.id                '_pd_background.polynomial_power_su'
    _definition.update            2023-01-08
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_power.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_power_su
    _name.linked_item_id          '_pd_background.polynomial_power'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_background.polynomial_powers

    _definition.id                '_pd_background.polynomial_powers'
    _definition.update            2023-06-13
    _description.text
;
    List of powers used in a polynomial equation representing the background
    in a calculated diffractogram.

    See _pd_background.polynomial_power.

    Must be in the same order as the powers in _pd_background.polynomial_coefs.
    Values at the same index in each list are corresponding coefficient-power
    pairs.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_powers
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.polynomial_powers_su

    _definition.id                '_pd_background.polynomial_powers_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_powers.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_powers_su
    _name.linked_item_id          '_pd_background.polynomial_powers'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_

save_pd_background.special_details

    _definition.id                '_pd_background.special_details'
    _definition.update            2023-01-18
    _description.text
;
    Description of background details that cannot otherwise be recorded using
    other PD_BACKGROUND data items.
;
    _name.category_id             pd_background
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_background.x_coordinate

    _definition.id                '_pd_background.X_coordinate'
    _definition.update            2023-01-18
    _description.text
;
    The type of X-coordinate against which the PD_BACKGROUND values were
    calculated where the explicit X-coordinate type of the background data item
    is not given.

    If the background data item explicitly states with which X-coordinate it is
    calculated, then that takes precedence over any value here.
;
    _name.category_id             pd_background
    _name.object_id               X_coordinate
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         2theta
;
         Measured 2θ diffraction angle.
;
         2theta_corrected
;
         Corrected 2θ diffraction angle.
;
         channel
;
         Channel number in a position-sensitive, energy-dispersive or other
         multiple-detector instrument.
;
         position
;
         A measured linear distance corresponding to the location where an
         intensity measurement was made.
;
         time-of-flight
;
         Measured time for time-of-flight neutron measurements.
;
         d_spacing
;
         Calculated d-spacing corresponding to a data point.
;
         energy
;
         Incident energy of the source.
;
         recip_len_q
;
         Length in reciprocal space (|Q|= 2π/d) corresponding to a data point.
;
         wavelength
;
         Incident wavelength of the source.
;
         other
;
         The X-coordinate should be described in _pd_background.special_details.
;
save_

save_PD_BLOCK

    _definition.id                PD_BLOCK
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-21
    _description.text
;
    _pd_block.id is used to assign a unique ID code to a data block.
    This code is then used for references between different blocks
    (see _pd_block_diffractogram.id, _pd_phase_block.id and
    _pd_qpa_external_std.diffractogram_block_id).

    Note that a data block may contain only a single diffraction
    data set or information about a single crystalline phase.
    However, a single diffraction measurement may yield structural
    information on more than one phase, or a single structure
    determination may use more than one data set. Alternatively,
    results from a single data set, such as calibration parameters
    from measurements of a standard, may be used for many subsequent
    analyses. Through use of the ID code, a reference made between
    data sets may be preserved when the file is exported from the
    laboratory from which the CIF originated.

    The ID code assigned to each data block should be unique with
    respect to an ID code assigned for any other data block in the
    world. The naming scheme chosen for the block-ID format is
    designed to ensure uniqueness.

    It is the responsibility of a data archive site or local
    laboratory to create a catalogue of block IDs if that site
    wishes to resolve these references.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_BLOCK
    _category_key.name            '_pd_block.id'

save_

save_pd_block.id

    _definition.id                '_pd_block.id'
    _alias.definition_id          '_pd_block_id'
    _definition.update            2023-01-06
    _description.text
;
    Used to assign a unique character string to a block.
    Note that this code is not intended to be parsed; the
    concatenation of several strings is used in order to
    generate a string that can reasonably be expected to
    be unique.

    This code is assigned by the originator of the data set and
    is used for references between different CIF blocks.
    The ID will normally be created when the block is first
    created. It is possible to loop more than one ID for a
    block: if changes or additions are made to the
    block later, a new ID may be assigned, but the original name
    should be retained.

    The suggested format for the ID code is:
      <date-time>|<block_name>|<creator_name>|<instr_name>

     <date-time>    is the date and time the CIF was created
                    or modified.

     <block_name>   is an arbitrary name assigned by the
                    originator of the data set. It will
                    usually match the name of the phase
                    and possibly the name of the current CIF
                    data block (i.e. the string xxxx in a
                    data_xxxx identifier). It may be a sample name.

     <creator_name> is the name of the person who measured the
                    diffractogram, or prepared or modified the CIF.

     <instr_name>  is a unique name (as far as possible) for
                    the data-collection instrument, preferably
                    containing the instrument serial number for
                    commercial instruments. It is also possible to
                    use the Internet name or address for the
                    instrument computer as a unique name.

    As blocks are created in a CIF, the original sample identifier
    (i.e. <block_name>) should be retained, but the <creator_name>
    may be changed and the <date-time> will always change.
    The <date-time> will usually match either the
    _pd_meas.datetime_initiated or the _pd_proc.info_datetime
    entry.

    Within each section of the code, the following characters
    may be used:
                  A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ]

    The sections are separated with vertical rules '|' which are
    not allowed within the sections. Blank spaces may also
    not be used. Capitalization may be used within the ID code
    but should not be considered significant - searches for
    data-set ID names should be case-insensitive.

    Date-time entries follow the standard RFC 3339 ABNF format
    'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'.

    An archive site that wishes to make CIFs available via
    the web may substitute the URL for the file containing the
    appropriate block for the final two sections of the ID
    (<creator_name> and <instr_name>). Note that this should
    not be done unless the archive site is prepared to keep the
    file available online indefinitely.
;
    _name.category_id             pd_block
    _name.object_id               id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         1991-09-15T16:54:00Z|Si-std|B.Toby|D500#1234-987
         1991-09-15T16:54:00Z|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV

save_

save_PD_BLOCK_DIFFRACTOGRAM

    _definition.id                PD_BLOCK_DIFFRACTOGRAM
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-12-03
    _description.text
;
    A number of diffractograms may contribute to the
    determination of the structure of a single phase.
    The _pd_block.ids of those diffractograms should
    be listed here.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_BLOCK_DIFFRACTOGRAM
    _category_key.name            '_pd_block_diffractogram.id'

save_

save_pd_block_diffractogram.id

    _definition.id                '_pd_block_diffractogram.id'
    _alias.definition_id          '_pd_block_diffractogram_id'
    _definition.update            2022-10-11
    _description.text
;
    A block ID code (see _pd_block.id) that identifies
    diffraction data contained in a data block other
    than the current block. This will occur most frequently
    when more than one set of diffraction data
    is used for a structure determination. The data
    block containing the diffraction data will contain
    a _pd_block.id code matching the code in
    _pd_block_diffractogram.id.
;
    _name.category_id             pd_block_diffractogram
    _name.object_id               id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALC_COMPONENT

    _definition.id                PD_CALC_COMPONENT
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-08
    _description.text
;
    This section is used for storing the phase-specific
    components of a computed diffractogram, such as
    intensities calculated from a Rietveld refinement.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALC_COMPONENT

    loop_
      _category_key.name
         '_pd_calc_component.diffractogram_id'
         '_pd_calc_component.point_id'
         '_pd_calc_component.phase_id'

    _description_example.case
;
         _pd_phase.id           A_PHASE
         _pd_diffractogram.id   A_DIFFRACTOGRAM

         loop_
         _pd_calc_component.point_id
         _pd_calc_component.intensity_total
         0    25.994961
         1    26.200290
         2    26.404083
         # further calculated points...
;
    _description_example.detail
;
         This shows the usual case where a single phase and diffractogram
         combination is present in a single data block; the values of
         _pd_calc_component.phase_id and _pd_calc_component.diffractogram_id
         are taken directly from the parent items _pd_phase.id and
         _pd_diffractogram.id.

         The first three data points of the calculated diffraction pattern
         corresponding only to the contribution of the phase with the
         _pd_phase.id value of 'A_PHASE', including any background, are given.
         The diffractogram to which this profile belongs has the
         _pd_diffractogram.id value of 'A_DIFFRACTOGRAM'. The values of
         _pd_calc_component.point_id must correspond to the _pd_data.point_id
         values to which the _pd_calc_component.intensity_total values belong.
;

save_

save_pd_calc_component.block_id

    _definition.id                '_pd_calc_component.block_id'
    _definition.update            2023-01-09
    _description.text
;
    A block ID code (see _pd_block.id) that identifies
    calculated component diffraction data contained in a
    data block other than the current block. The data
    block containing the crystallographic information
    for this phase will be identified with a _pd_block.id
    code matching the code in _pd_phase_block.id. The data
    block containing the diffractogram to which this component
    belongs will be identified with a _pd_block.id
    code matching the code in _pd_block_diffractogram.id.
;
    _name.category_id             pd_calc_component
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calc_component.diffractogram_id

    _definition.id                '_pd_calc_component.diffractogram_id'
    _definition.update            2023-01-06
    _description.text
;
    The diffractogram(s) (see _pd_diffractogram.id) to which these component
    intensities form part of the _pd_calc.intensity_total or
    _pd_calc.intensity_net values.
;
    _name.category_id             pd_calc_component
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_calc_component.intensity_net

    _definition.id                '_pd_calc_component.intensity_net'
    _definition.update            2022-10-12
    _description.text
;
    Intensity values for the contribution of a phase to a
    computed diffractogram for each data point. Values
    should be computed at the same locations as the processed
    diffractogram, and thus the numbers of points will be
    defined by _pd_proc.number_of_points. Point positions
    may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc_component.intensity_net if the computed
    component contribution diffraction pattern does not
    include background or normalization corrections and thus
    is specified on the same scale as the
    _pd_proc.intensity_net values.

    In order to properly associate data between loops,
    _pd_calc_component.intensity_net must be looped with
    _pd_calc_component.point_id, and the
    measured/processed/calculated data must be looped with
    _pd_data.point_id.
;
    _name.category_id             pd_calc_component
    _name.object_id               intensity_net
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_calc_component.intensity_total

    _definition.id                '_pd_calc_component.intensity_total'
    _definition.update            2022-10-12
    _description.text
;
    Intensity values for the contribution of a phase to a
    computed diffractogram for each data point. Values
    should be computed at the same locations as the processed
    diffractogram, and thus the numbers of points will be
    defined by _pd_proc.number_of_points. Point positions
    may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc_component.intensity_total if the computed
    component contribution diffraction pattern includes background
    or normalization corrections (or both) and thus is specified on
    the same scale as the observed intensities (_pd_meas.counts_*
    or _pd_meas.intensity_*).

    In order to properly associate data between loops,
    _pd_calc_component.intensity_net must be looped with
    _pd_calc_component.point_id, and the
    measured/processed/calculated data must be looped with
    _pd_data.point_id.
;
    _name.category_id             pd_calc_component
    _name.object_id               intensity_total
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_calc_component.phase_id

    _definition.id                '_pd_calc_component.phase_id'
    _definition.update            2023-01-06
    _description.text
;
    The phase (see _pd_phase.id) from which the component intensities
    were calculated.
;
    _name.category_id             pd_calc_component
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_calc_component.point_id

    _definition.id                '_pd_calc_component.point_id'
    _definition.update            2022-10-12
    _description.text
;
    Arbitrary label identifying a calculated component data
    point. Used to identify a specific entry in a list of values
    forming the calculated component diffractogram.

    The value of _pd_calc_component.point_id must be the same as
    the value of _pd_data.point_id given to the equivalent data point
    in the measured/processed/calculated diffractogram to which
    this component belongs.
;
    _name.category_id             pd_calc_component
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_PD_CALC_OVERALL

    _definition.id                PD_CALC_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2016-10-18
    _description.text
;
    Items in this category record overall features of the computed
    diffractogram.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALC_OVERALL
    _category_key.name            '_pd_calc_overall.diffractogram_id'

save_

save_pd_calc.method

    _definition.id                '_pd_calc.method'
    _alias.definition_id          '_pd_calc_method'
    _definition.update            2023-01-18
    _description.text
;
    A description of the method used for the calculation of the
    intensities in _pd_calc.intensity_*. If the pattern was
    calculated from crystal structure data for a single phase, the
    atom coordinates and other crystallographic information should
    be included in the datablock using the core CIF ATOM_SITE and
    CELL data items. If multiple phases were used, these should
    be listed in the pd_phase category.
;
    _name.category_id             pd_calc_overall
    _name.object_id               method
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'Rietveld'
         'Pawley'
         'Le Bail'
         'Independent peak fitting'

save_

save_pd_calc_overall.component_presentation_order

    _definition.id
        '_pd_calc_overall.component_presentation_order'
    _definition.update            2023-06-13
    _description.text
;
    List of _pd_phase.ids specifying the order in which
    the individual phases' calculated components are given
    within _pd_calc.component_intensities_*.
;
    _name.category_id             pd_calc_overall
    _name.object_id               component_presentation_order
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Code

save_

save_pd_calc_overall.diffractogram_id

    _definition.id                '_pd_calc_overall.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the associated
    features relate.
;
    _name.category_id             pd_calc_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALIB

    _definition.id                PD_CALIB
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-05
    _description.text
;
    This category is deprecated. Please see PD_CALIB_DETECTED_INTENSITY and
    PD_QPA_INTERNAL_STD.

    This section defines the parameters used for the calibration
    of the instrument that are used directly or indirectly in the
    interpretation of this data set. The information in this
    section of the CIF should generally be written when the
    intensities are first measured, but from then on should remain
    unchanged. Loops may be used for calibration information that
    differs by detector channel.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB
    _category_key.name            '_pd_calib.detector_id'

save_

save_pd_calib.detector_id

    _definition.id                '_pd_calib.detector_id'
    _definition_replaced.id       1
    _definition_replaced.by       '_pd_calib_detected_intensity.detector_id'
    _alias.definition_id          '_pd_calib_detector_id'
    _definition.update            2023-06-09
    _description.text
;
    This item is deprecated. Please see
    _pd_calib_detected_intensity.detector_id.

    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which the individual instrument geometry is being
    defined. This code should match the code name used for
    _pd_instr_detector.id.
;
    _name.category_id             pd_calib
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_instr_detector.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Code

save_

save_pd_calib.detector_response

    _definition.id                '_pd_calib.detector_response'
    _definition_replaced.id       1
    _definition_replaced.by
        '_pd_calib_detected_intensity.detector_response'
    _alias.definition_id          '_pd_calib_detector_response'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see
    _pd_calib_detected_intensity.detector_response.

    A value that indicates the relative sensitivity of each
    detector. This can compensate for differences in electronics,
    size and collimation. Usually, one detector or the mean for
    all detectors will be assigned the value of 1.
;
    _name.category_id             pd_calib
    _name.object_id               detector_response
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_calib.detector_response_su

    _definition.id                '_pd_calib.detector_response_su'
    _definition_replaced.id       1
    _definition_replaced.by
        '_pd_calib_detected_intensity.detector_response_su'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see
    _pd_calib_detected_intensity.detector_response_su.

    Standard uncertainty of _pd_calib.detector_response.
;
    _name.category_id             pd_calib
    _name.object_id               detector_response_su
    _name.linked_item_id          '_pd_calib.detector_response'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib.std_internal_mass_percent

    _definition.id                '_pd_calib.std_internal_mass_percent'
    _definition_replaced.id       1
    _definition_replaced.by       '_pd_qpa_internal_std.mass_percent'
    _definition.update            2023-01-06
    _description.text
;
    This item is deprecated. Please see _pd_qpa_internal_std.mass_percent.

    Per cent presence of the internal standard specified by the
    data item _pd_calib.std_internal_name expressed as 100 times
    the mass of standard added divided by the sum of the mass of
    standard added and the original sample mass.
;
    _name.category_id             pd_calib
    _name.object_id               std_internal_mass_percent
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:100.0
    _units.code                   none

save_

save_pd_calib.std_internal_mass_percent_su

    _definition.id                '_pd_calib.std_internal_mass_percent_su'
    _definition_replaced.id       1
    _definition_replaced.by       '_pd_qpa_internal_std.mass_percent_su'
    _definition.update            2023-01-06
    _description.text
;
    This item is deprecated. Please see _pd_qpa_internal_std.mass_percent_su.

    Standard uncertainty of _pd_calib.std_internal_mass_percent.
;
    _name.category_id             pd_calib
    _name.object_id               std_internal_mass_percent_su
    _name.linked_item_id          '_pd_calib.std_internal_mass_percent'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib.std_internal_name

    _definition.id                '_pd_calib.std_internal_name'
    _definition_replaced.id       1
    _definition_replaced.by       .
    _alias.definition_id          '_pd_calib_std_internal_name'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see PD_QPA_INTERNAL_STD for alternate
    methods of identifying an internal standard.

    Identity of material(s) used as an internal intensity standard.
;
    _name.category_id             pd_calib
    _name.object_id               std_internal_name
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'NIST 640a Silicon standard'
         'Al2O3'

save_

save_PD_CALIB_D_TO_TOF

    _definition.id                PD_CALIB_D_TO_TOF
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section defines the parameters used for the calibration
    of time-of-flight from d-spacing for neutron data.

    The calibration equation is of the form:

    TOF = Sum( c~i~ * d^p~i~, i=0:N)

    where TOF is the time-of-flight in microseconds, d is the
    d-spacing in angstroms, c~i~ is the ith coefficient, and
    p~i~ is the ith power.

    A loop is used to specify all terms of the correction
    per histogram.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_D_TO_TOF

    loop_
      _category_key.name
         '_pd_calib_d_to_tof.diffractogram_id'
         '_pd_calib_d_to_tof.id'

    loop_
      _description_example.case
      _description_example.detail
;
         loop_
         _pd_calib_d_to_tof.id
         _pd_calib_d_to_tof.power
         _pd_calib_d_to_tof.coeff
         0    0  -2.062
         DIFC 1  746.8
         t2   2  0.08099
;
;
         Corresponds to the calibration equation:
         time_of_flight =   -2.062
                          + 746.8 * d_spacing
                          + 0.08099 * d_spacing^2^
;
;
         loop_
         _pd_calib_d_to_tof.id
         _pd_calib_d_to_tof.power
         _pd_calib_d_to_tof.coeff
         _pd_calib_d_to_tof.coeff_su
         0     0   -2.062    2.09
         DIFC  1   746.8     1.14
         t2    2   0.08099   0.102
         DIFB  -1  0.00232   0.0013
;
;
         Corresponds to the calibration equation:
         time_of_flight =   -2.062
                          + 746.8 * d_spacing
                          + 0.08099 * d_spacing^2^
                          + 0.00232 / d_spacing
;

save_

save_pd_calib_d_to_tof.coeff

    _definition.id                '_pd_calib_d_to_tof.coeff'
    _definition.update            2022-09-30
    _description.text
;
    The value of the coefficient used in the equation to convert
    d-spacing into time-of-flight.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               coeff
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _method.purpose               Definition
    _method.expression
;
    with pc as pd_calib_d_to_tof
    if (pc.power == 0) {
        _units.code = "microseconds"
        }
    else if (pc.power == 1) {
        _units.code = "microseconds_per_angstrom"
        }
    else if (pc.power == 2) {
        _units.code = "microseconds_per_angstrom_squared"
        }
    else if (pc.power == 3) {
        _units.code = "microseconds_per_angstrom_cubed"
    }
    else if (pc.power == -1) {
        _units.code = "angstroms_per_microsecond"
    }
    else _units.code = UNKNOWN
;

save_

save_pd_calib_d_to_tof.coeff_su

    _definition.id                '_pd_calib_d_to_tof.coeff_su'
    _definition.update            2023-07-11
    _description.text
;
    Standard uncertainty of _pd_calib_d_to_tof.coeff.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               coeff_su
    _name.linked_item_id          '_pd_calib_d_to_tof.coeff'
    _type.purpose                 SU
    _type.source                  Related
    _type.container               Single
    _type.contents                Real
    _method.purpose               Definition
    _method.expression
;
    with pc as pd_calib_d_to_tof
    if (pc.power == 0) {
        _units.code = "microseconds"
        }
    else if (pc.power == 1) {
        _units.code = "microseconds_per_angstrom"
        }
    else if (pc.power == 2) {
        _units.code = "microseconds_per_angstrom_squared"
        }
    else if (pc.power == 3) {
        _units.code = "microseconds_per_angstrom_cubed"
    }
    else if (pc.power == -1) {
        _units.code = "angstroms_per_microsecond"
    }
    else _units.code = UNKNOWN
;

save_

save_pd_calib_d_to_tof.diffractogram_id

    _definition.id                '_pd_calib_d_to_tof.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the calibration
    relates.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_d_to_tof.id

    _definition.id                '_pd_calib_d_to_tof.id'
    _definition.update            2022-09-30
    _description.text
;
    An arbitrary code which identifies a specific term of the
    calibration equation.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_calib_d_to_tof.power

    _definition.id                '_pd_calib_d_to_tof.power'
    _definition.update            2022-09-30
    _description.text
;
    The value of the power used in the equation to convert
    d-spacing into time-of-flight.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               power
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_PD_CALIB_DETECTED_INTENSITY

    _definition.id                PD_CALIB_DETECTED_INTENSITY
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-21
    _description.text
;
    This section defines the parameters used for the intensity calibration of
    the detectors which are used directly or indirectly in the
    interpretation of this data set. The information in this section of the CIF
    should generally be written when the intensities are first measured, but
    from then on should remain unchanged. Loops may be used for calibration
    information that differs by detector channel or ID.

    Common intensity calibration procedures include, but are not limited to:
     i)  the application of a known, uniform, flood-field; or
     ii) scanning a detector bank across a peak, or the direct-beam.

    The above examples provide experimental methods to assign values to
    _pd_calib_detected_intensity.detector_response which place each detector on
    a common scale. Note that these are only indicative examples.

    This category is only intended to record detector-related response to
    a beam incident on the detector. To record variations in intensity during
    the measurement of a diffractogram, see _pd_meas.intensity_monitor and
    _pd_meas.counts_monitor.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_DETECTED_INTENSITY

    loop_
      _category_key.name
         '_pd_calib_detected_intensity.detector_id'
         '_pd_calib_detected_intensity.id'

save_

save_pd_calib_detected_intensity.block_id

    _definition.id                '_pd_calib_detected_intensity.block_id'
    _definition.update            2023-01-21
    _description.text
;
    A block ID code identifying the diffractogram from which the intensity
    calibration was taken, if it was calibrated by a specimen.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code given as the value of this data item.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_detected_intensity.detector_id

    _definition.id                '_pd_calib_detected_intensity.detector_id'
    _definition.update            2023-06-09
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which the individual instrument geometry is being
    defined. This code should match the code name used for
    _pd_instr_detector.id.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_instr_detector.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Code

save_

save_pd_calib_detected_intensity.detector_response

    _definition.id
        '_pd_calib_detected_intensity.detector_response'
    _definition.update            2023-04-07
    _description.text
;
    A value that indicates the relative sensitivity of each detector. That is, a
    value of 0.5 indicates that the detector records half as much intensity as
    it should, and a value of 2 indicates that the detector records twice as
    much intensity as it should. To bring all detectors on to a common scale,
    the observed intensity should be divided by the value of
    _pd_calib_detected_intensity.detector_response

    This can compensate for differences in electronics, size and collimation.
    Usually, one detector, or the mean for all detectors, will be assigned the
    value of 1.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               detector_response
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_calib_detected_intensity.detector_response_su

    _definition.id
        '_pd_calib_detected_intensity.detector_response_su'
    _definition.update            2023-01-21
    _description.text
;
    Standard uncertainty of _pd_calib_detected_intensity.detector_response.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               detector_response_su
    _name.linked_item_id
        '_pd_calib_detected_intensity.detector_response'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib_detected_intensity.diffractogram_id

    _definition.id
        '_pd_calib_detected_intensity.diffractogram_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular diffractogram from which this
    intensity calibration was taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_detected_intensity.id

    _definition.id                '_pd_calib_detected_intensity.id'
    _definition.update            2023-01-21
    _description.text
;
    A code to uniquely identify each intensity calibration.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text
    _enumeration.default          .

save_

save_pd_calib_detected_intensity.phase_id

    _definition.id                '_pd_calib_detected_intensity.phase_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular phase from which this intensity was
    taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_detected_intensity.special_details

    _definition.id                '_pd_calib_detected_intensity.special_details'
    _definition.update            2023-01-21
    _description.text
;
    Description of detected intensity calibration details that cannot otherwise
    be recorded using other PD_CALIB_DETECTED_INTENSITY data items
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALIB_INCIDENT_INTENSITY

    _definition.id                PD_CALIB_INCIDENT_INTENSITY
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-06-10
    _description.text
;
    This section defines the parameters used for the incident intensity
    calibration of the instrument which is used directly or indirectly in the
    interpretation of this data set. The information in this section of the CIF
    should generally be written when the intensities are first measured, but
    from then on should remain unchanged.

    One common intensity calibration procedures involves data collection from a
    standard amount of crystalline sample, which allows a value to be assigned
    to _pd_calib_incident_intensity.incident_intensity, to place different
    diffractograms on a common scale. Note that this is only an indicative
    example.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_INCIDENT_INTENSITY
    _category_key.name            '_pd_calib_incident_intensity.instr_id'

save_

save_pd_calib_incident_intensity.block_id

    _definition.id                '_pd_calib_incident_intensity.block_id'
    _definition.update            2023-01-21
    _description.text
;
    A block ID code identifying the diffractogram from which the intensity
    calibration was taken, if it was calibrated by a specimen.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code in
    _pd_calib_incident_intensity.block_id.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_incident_intensity.diffractogram_id

    _definition.id
        '_pd_calib_incident_intensity.diffractogram_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular diffractogram from which this
    intensity calibration was taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_incident_intensity.incident_counts

    _definition.id                '_pd_calib_incident_intensity.incident_counts'
    _definition.update            2023-06-17
    _description.text
;
    A value that indicates the number of counts incident on the specimen per
    second. This value is a constant for each diffractogram. For point-wise
    corrections, see _pd_meas.counts_monitor.

    Standard uncertainties should not be quoted for this value. If the standard
    uncertainties differ from the square root of the number of counts,
    _pd_calib_incident_intensity.incident_intensity should be used.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               incident_counts
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts_per_second

save_

save_pd_calib_incident_intensity.incident_intensity

    _definition.id
        '_pd_calib_incident_intensity.incident_intensity'
    _definition.update            2023-01-21
    _description.text
;
    A value that indicates the intensity incident on the specimen per second.
    This value is a constant for each diffractogram. For point-wise corrections,
    see _pd_meas.intensity_monitor.

    Use this entry for measurements where intensity values are not counts (use
    _pd_calib_incident_intensity.incident_counts for event-counting
    measurements, where the standard uncertainty is estimated as the square root
    of the number of counts).
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               incident_intensity
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   hertz

save_

save_pd_calib_incident_intensity.incident_intensity_su

    _definition.id
        '_pd_calib_incident_intensity.incident_intensity_su'
    _definition.update            2023-06-17
    _description.text
;
    Standard uncertainty of _pd_calib_incident_intensity.incident_intensity.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               incident_intensity_su
    _name.linked_item_id
        '_pd_calib_incident_intensity.incident_intensity'
    _units.code                   hertz

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib_incident_intensity.instr_id

    _definition.id                '_pd_calib_incident_intensity.instr_id'
    _definition.update            2023-06-10
    _description.text
;
    The instrument (see _pd_instr.id) to which the calibration relates.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               instr_id
    _name.linked_item_id          '_pd_instr.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_incident_intensity.phase_id

    _definition.id                '_pd_calib_incident_intensity.phase_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular phase from which this intensity was
    taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_incident_intensity.special_details

    _definition.id                '_pd_calib_incident_intensity.special_details'
    _definition.update            2023-01-21
    _description.text
;
    Description of intensity calibration details that cannot otherwise be
    recorded using other PD_CALIB_INCIDENT_INTENSITY data items
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALIB_OFFSET

    _definition.id                PD_CALIB_OFFSET
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-05
    _description.text
;
    This category is deprecated. Please see PD_CALIB_XCOORD and
    PD_CALIB_XCOORD_OVERALL.

    Data items in this category define an offset angle (in degrees)
    used to calibrate 2θ (as defined in _pd_meas.2theta_*).
    Calibration is done by adding the offset:

         2θ~calibrated~ = 2θ~measured~ + 2θ~offset~

    For cases where the _pd_calib.2theta_offset value is
    not a constant, but rather varies with 2θ, a set
    of offset values is supplied in a loop. In this case,
    the value where the offset has been determined can be
    specified as _pd_calib.2theta_off_point. Alternatively, a
    range where the offset is applicable can be specified using
    _pd_calib.2theta_off_min and _pd_calib.2theta_off_max.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_OFFSET

    loop_
      _category_key.name
         '_pd_calib_offset.id'
         '_pd_calib_offset.detector_id'

save_

save_pd_calib.2theta_off_max

    _definition.id                '_pd_calib.2theta_off_max'

    _definition_replaced.id       1
    _definition_replaced.by       .

    _alias.definition_id          '_pd_calib_2theta_off_max'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see PD_CALIB_XCOORD. In general,
    calibrations are now carried out over the given range, removing the need
    to explicitly provide minima and maxima.

    The maximum nominal 2θ value to which the offset given by
    _pd_calib.2theta_offset applies.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_off_max
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_calib.2theta_off_min

    _definition.id                '_pd_calib.2theta_off_min'

    _definition_replaced.id       1
    _definition_replaced.by       .

    _alias.definition_id          '_pd_calib_2theta_off_min'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see PD_CALIB_XCOORD. In general,
    calibrations are now carried out over the given range, removing the need
    to explicitly provide minima and maxima.

    The minimum nominal 2θ value to which the offset given by
    _pd_calib.2theta_offset applies.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_off_min
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_calib.2theta_off_point

    _definition.id                '_pd_calib.2theta_off_point'

    _definition_replaced.id       1
    _definition_replaced.by       '_pd_calib_xcoord.2theta_nominal'

    _alias.definition_id          '_pd_calib_2theta_off_point'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _pd_calib_xcoord.2theta_nominal.

    The nominal 2θ value to which the offset given in
    _pd_calib.2theta_offset applies.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_off_point
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_calib.2theta_offset

    _definition.id                '_pd_calib.2theta_offset'

    _definition_replaced.id       1
    _definition_replaced.by       '_pd_calib_xcoord.2theta_offset'

    _alias.definition_id          '_pd_calib_2theta_offset'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _pd_calib_xcoord.2theta_offset.

    _pd_calib.2theta_offset defines an offset angle (in degrees)
    used to calibrate 2θ (as defined in _pd_meas.2theta_*).
    Calibration is done by adding the offset:

         2θ~calibrated~ = 2θ~measured~ + 2θ~offset~
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_offset
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_calib.2theta_offset_su

    _definition.id                '_pd_calib.2theta_offset_su'

    _definition_replaced.id       1
    _definition_replaced.by       '_pd_calib_xcoord.2theta_offset_su'

    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _pd_calib_xcoord.2theta_offset_su.

    Standard uncertainty of _pd_calib.2theta_offset.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_offset_su
    _name.linked_item_id          '_pd_calib.2theta_offset'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib_offset.detector_id

    _definition.id                '_pd_calib_offset.detector_id'

    _definition_replaced.id       1
    _definition_replaced.by       '_pd_calib_xcoord_overall.detector_id'

    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _pd_calib_xcoord_overall.detector_id.

    The detector to which the offset values relate.
    As a default value is defined, the detector id may be
    omitted if only a single detector is present.
;
    _name.category_id             pd_calib_offset
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_calib.detector_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _enumeration.default          .

save_

save_pd_calib_offset.id

    _definition.id                '_pd_calib_offset.id'

    _definition_replaced.id       1
    _definition_replaced.by       '_pd_calib_xcoord.id'

    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _pd_calib_xcoord.id.

    An arbitrary code which identifies a particular 2θ offset
    description. As a default value is defined, this may be
    omitted if only a single offset is provided.
;
    _name.category_id             pd_calib_offset
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _enumeration.default          .

save_

save_PD_CALIB_STD

    _definition.id                PD_CALIB_STD
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-05
    _description.text
;
    This category is deprecated. Please see PD_CALIB_DETECTED_INTENSITY,
    PD_CALIB_INCIDENT_INTENSITY, PD_CALIB_WAVELENGTH, and
    PD_CALIB_XCOORD_OVERALL.

    This category identifies the external standards used for the calibration
    of the instrument that are used directly or indirectly in the
    interpretation of this data set. The information in this
    section of the CIF should generally be written when the
    intensities are first measured, but from then on should remain
    unchanged. Loops may be used for calibration information that
    differs by detector channel or when multiple standards are
    used (for example, separately for angular and gain calibration).

    For quantitative phase analysis by the external standard approach,
    please see PD_QPA_EXTERNAL_STD.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_STD

    loop_
      _category_key.name
         '_pd_calib_std.detector_id'
         '_pd_calib_std.external_block_id'

save_

save_pd_calib_std.detector_id

    _definition.id                '_pd_calib_std.detector_id'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_pd_calib_detected_intensity.detector_id'
         2                        '_pd_calib_xcoord_overall.detector_id'

    _definition.update            2023-06-09
    _description.text
;
    This item is deprecated. Please see _pd_calib_detected_intensity.detector_id
    or _pd_calib_xcoord_overall.detector_id, as necessary.

    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which the individual instrument geometry is being
    defined. This code should match the code name used for
    _pd_instr_detector.id.
;
    _name.category_id             pd_calib_std
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_instr_detector.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Code

    _enumeration.default          .

save_

save_pd_calib_std.external_block_id

    _definition.id                '_pd_calib_std.external_block_id'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                      '_pd_calib_detected_intensity.block_id'
         2                      '_pd_calib_detected_intensity.diffractogram_id'
         3                      '_pd_calib_incident_intensity.block_id'
         4                      '_pd_calib_incident_intensity.diffractogram_id'
         5                      '_pd_calib_wavelength.block_id'
         6                      '_pd_calib_wavelength.diffractogram_id'
         7                      '_pd_calib_xcoord_overall.block_id'
         8                      '_pd_calib_xcoord_overall.diffractogram_id'

    _alias.definition_id          '_pd_calib_std_external_block_id'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see:
      - _pd_calib_detected_intensity.block_id
      - _pd_calib_detected_intensity.diffractogram_id
      - _pd_calib_incident_intensity.block_id
      - _pd_calib_incident_intensity.diffractogram_id
      - _pd_calib_wavelength.block_id
      - _pd_calib_wavelength.diffractogram_id
      - _pd_calib_xcoord_overall.block_id
      - _pd_calib_xcoord_overall.diffractogram_id
    as necessary.

    Identifies the _pd_block.id used as an external standard for the
    diffraction angle or the intensity calibrations.

    For quantitative phase analysis by the external standard approach,
    please see PD_QPA_EXTERNAL_STD.
;
    _name.category_id             pd_calib_std
    _name.object_id               external_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_std.external_name

    _definition.id                '_pd_calib_std.external_name'
    _definition_replaced.id       1
    _definition_replaced.by       .
    _alias.definition_id          '_pd_calib_std_external_name'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see:
      - PD_CALIB_DETECTED_INTENSITY
      - PD_CALIB_INCIDENT_INTENSITY
      - PD_CALIB_WAVELENGTH
      - PD_CALIB_XCOORD
      - PD_CALIB_XCOORD_OVERALL
    as necessary, for information on how to identify the external standard used.

    Identifies the name of the material used as an external standard for
    the diffraction angle or the intensity calibrations.
;
    _name.category_id             pd_calib_std
    _name.object_id               external_name
    _type.purpose                 Describe
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALIB_WAVELENGTH

    _definition.id                PD_CALIB_WAVELENGTH
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-17
    _description.text
;
    This category allows for linking to the diffractograms and phases used in
    the calibration of the wavelength used directly or indirectly in the
    interpretation of this data set.

    Loops may be used when multiple phases and/or diffractograms are used for
    calibration. In this case, the given wavelength is a best-fit to all phases
    and diffractograms.

    See also _diffrn_radiation_wavelength.determination.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_WAVELENGTH

    loop_
      _category_key.name
         '_pd_calib_wavelength.diffractogram_id'
         '_pd_calib_wavelength.diffrn_id'
         '_pd_calib_wavelength.phase_id'

    loop_
      _description_example.case
      _description_example.detail
;
       _audit.schema            Custom

       loop_
       _pd_calib_wavelength.diffrn_id
       _pd_calib_wavelength.diffractogram_id
       _pd_calib_wavelength.phase_id
       DIFFRN_EXP_1   DIFFRACTOGRAM_1   NIST_SILICON
       DIFFRN_EXP_1   DIFFRACTOGRAM_1   NIST_LAB6
       DIFFRN_EXP_1   DIFFRACTOGRAM_2   NIST_SILICON
       DIFFRN_EXP_1   DIFFRACTOGRAM_2   NIST_LAB6
;
;
       The incident wavelength used in the measurement identified by the
       _diffrn.id 'DIFFRN_EXP_1' was refined from two different
       diffractograms with _pd_diffractogram.id values of 'DIFFRACTOGRAM_1'
       and 'DIFFRACTOGRAM_2'. In these diffractograms, the same two phases
       appeared, with _pd_phase.id values of 'NIST_SILICON' and 'NIST_LAB6',
       As more than one diffractogram and phase was used, the wavelength
       is a best-fit over all data. Because information relating to
       more than one diffractogram and phase is collected in a single
       data block, _audit.schema is set to "Custom".
;
;
       _diffrn.id                              DIFFRN_EXP_A
       _pd_calib_wavelength.diffractogram_id   DIFFRACTOGRAM_A
       _pd_calib_wavelength.phase_id           ACME_CORUNDUM
;
;
       The incident wavelength used in the measurement identified by the
       _diffrn.id 'DIFFRN_EXP_A' was refined from a diffractogram with a
       _pd_diffractogram.id value of 'DIFFRACTOGRAM_A'. In this
       diffractogram, a phase with a _pd_phase.id value of 'ACME_CORUNDUM'
       was used to calibrate the wavelength against known unit cell
       parameters.
;

save_

save_pd_calib_wavelength.block_id

    _definition.id                '_pd_calib_wavelength.block_id'
    _definition.update            2023-01-17
    _description.text
;
    A block ID code for a block containing a diffractogram used to calibrate
    the wavelength.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code in _pd_calib_wavelength.block_id.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               block_id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_wavelength.diffractogram_id

    _definition.id                '_pd_calib_wavelength.diffractogram_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies a diffractogram which was used in the calibration of
    the wavelength.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_wavelength.diffrn_id

    _definition.id                '_pd_calib_wavelength.diffrn_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the diffraction experiment to which this calibration
    belongs.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               diffrn_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_pd_calib_wavelength.phase_id

    _definition.id                '_pd_calib_wavelength.phase_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies a phase whose cell parameters were used in the
    calibration of the wavelength.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_wavelength.special_details

    _definition.id                '_pd_calib_wavelength.special_details'
    _definition.update            2023-01-17
    _description.text
;
    Description of intensity calibration details that cannot otherwise be
    recorded using other PD_CALIB_WAVELENGTH data items
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALIB_XCOORD

    _definition.id                PD_CALIB_XCOORD
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-10
    _description.text
;
    This section defines the parameters used for the calibration of the
    X-coordinate axis of the instrument used directly or indirectly in the
    interpretation of this data set; that is, 2\q, time-of-flight, or
    position.

    Calibration is carried out be adding the offset value:

        X-coord~calibrated~ = X-coord~meas~ + X-coord~offset~

    For cases where the offset value is not a constant, but rather varies
    with X-coordinate, a set of offset values is supplied in a loop. In this
    case, the value where the offset has been determined can be specified as
    _pd_calib_xcoord.*_nominal. These values may need to be interpolated to
    be applied to their respective diffractograms.

    Alternatively, if the offset has been determined at each measurement
    point in the diffractogram, _pd_calib_xcoord.point_id may be used to
    specify the offset on a per-point basis.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_XCOORD

    loop_
      _category_key.name
         '_pd_calib_xcoord.diffractogram_id'
         '_pd_calib_xcoord.id'

    loop_
      _description_example.case
      _description_example.detail
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
          _pd_calib_xcoord.point_id
          _pd_calib_xcoord.2theta_offset
          1   0.01
          2   0.01
          3   0.02
          4   0.02
          ...

          loop_
          _pd_data.point_id
          _pd_meas.2theta_scan
          _pd_meas.counts_total
          _pd_calc.intensity_total
          1   10.01   1234    1234.1
          2   10.03   1235    1235.3
          3   10.05   1352    1236.5
          4   10.07   1324    1237.7
          ...
;
;
         Calibration offset values are provided for each data point in the
         diffractogram.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
          _pd_calib_xcoord.id
          _pd_calib_xcoord.2theta_nominal
          _pd_calib_xcoord.2theta_offset
          a   10.00   0.01
          b   12.00   0.02
          c   14.00   0.03
          d   16.00   0.04
          ...

          loop_
          _pd_data.point_id
          _pd_meas.2theta_scan
          _pd_meas.counts_total
          _pd_calc.intensity_total
          1   10.01   1234    1234.1
          2   10.03   1235    1235.3
          3   10.05   1352    1236.5
          4   10.07   1324    1237.7
          ...
;
;
         Calibration offsets and the nominal 2\q values to which they apply are
         listed, along with the diffraction pattern to which they apply. With
         the given calibration data, an interpolation must be made to obtain a
         value for each data point.
;
;
            loop_
            _pd_calib_xcoord_overall.id
            _pd_calib_xcoord_overall.detector_id
            _pd_calib_xcoord_overall.diffractogram_id
            _pd_calib_xcoord_overall.phase_id
            _pd_calib_xcoord_overall.special_details
            A   det1   CALIBRATION_DIFFRACTOGRAM   NIST_SRM640E   .
            B   det2   .   .   "Scanned through direct beam with fine slit."

          loop_
          _pd_calib_xcoord.id
          _pd_calib_xcoord.position_nominal
          _pd_calib_xcoord.position_offset
          _pd_calib_xcoord.overall_id
          a   10.00   0.01   A
          b   10.00   0.02   B
          c   12.00   0.03   A
          d   12.00   0.03   B
          ...
;
;
         Calibration offsets and the nominal position values to which they apply
         are listed. The given _pd_calib_xcoord.overall_id refers to the
         PD_CALIB_XCOORD_OVERALL category items given above.

         An interpolation must be made to obtain a value for each data point.
;

save_

save_pd_calib_xcoord.2theta_nominal

    _definition.id                '_pd_calib_xcoord.2theta_nominal'
    _definition.update            2023-01-17
    _description.text
;
    The nominal 2\q value to which the offset given in
    _pd_calib_xcoord.2theta_offset applies.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               2theta_nominal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_calib_xcoord.2theta_offset

    _definition.id                '_pd_calib_xcoord.2theta_offset'
    _definition.update            2023-01-17
    _description.text
;
    _pd_calib_xcoord.2theta_offset defines an offset angle (in degrees) used
    to calibrate 2\q (as defined in _pd_meas.2theta_). Calibration is done
    by adding the offset:

         2\q~calibrated~ = 2\q~measured~ + 2\q~offset~
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               2theta_offset
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_calib_xcoord.2theta_offset_su

    _definition.id                '_pd_calib_xcoord.2theta_offset_su'
    _definition.update            2023-01-17
    _description.text
;
    Standard uncertainty of _pd_calib_xcoord.2theta_offset.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               2theta_offset_su
    _name.linked_item_id          '_pd_calib_xcoord.2theta_offset'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib_xcoord.diffractogram_id

    _definition.id                '_pd_calib_xcoord.diffractogram_id'
    _definition.update            2023-06-10
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the calibration
    relates.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord.id

    _definition.id                '_pd_calib_xcoord.id'
    _definition.update            2023-01-17
    _description.text
;
    A code to uniquely identify each X-coordinate calibration.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord.overall_id

    _definition.id                '_pd_calib_xcoord.overall_id'
    _definition.update            2023-05-06
    _description.text
;
    A code which identifies the particular set of overall calibration conditions
    under which the calibration was calculated.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               overall_id
    _name.linked_item_id          '_pd_calib_xcoord_overall.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord.point_id

    _definition.id                '_pd_calib_xcoord.point_id'
    _definition.update            2023-01-17
    _description.text
;
    Arbitrary label identifying a data point in a diffractogram. Used to
    identify a specific entry in a list of values forming the diffractogram
    to which the X-coordinate calibration applies.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_calib_xcoord.position_nominal

    _definition.id                '_pd_calib_xcoord.position_nominal'
    _definition.update            2023-01-17
    _description.text
;
    The nominal position value to which the offset given in
    _pd_calib_xcoord.position_offset applies.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               position_nominal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   millimetres

save_

save_pd_calib_xcoord.position_offset

    _definition.id                '_pd_calib_xcoord.position_offset'
    _definition.update            2023-01-17
    _description.text
;
    _pd_calib_xcoord.position_offset defines an offset position (in
    millimetres) used to calibrate position (as defined in
    _pd_meas.position). Calibration is done by adding the offset:

         position~calibrated~ = position~measured~ + position~offset~
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               position_offset
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   millimetres

save_

save_pd_calib_xcoord.position_offset_su

    _definition.id                '_pd_calib_xcoord.position_offset_su'
    _definition.update            2023-01-17
    _description.text
;
    Standard uncertainty of _pd_calib_xcoord.position_offset.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               position_offset_su
    _name.linked_item_id          '_pd_calib_xcoord.position_offset'
    _units.code                   millimetres

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_calib_xcoord.time_of_flight_nominal

    _definition.id                '_pd_calib_xcoord.time_of_flight_nominal'
    _definition.update            2023-01-17
    _description.text
;
    The nominal time-of-flight value to which the offset given in
    _pd_calib_xcoord.time_of_flight_offset applies.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               time_of_flight_nominal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   microseconds

save_

save_pd_calib_xcoord.time_of_flight_offset

    _definition.id                '_pd_calib_xcoord.time_of_flight_offset'
    _definition.update            2023-01-17
    _description.text
;
    _pd_calib_xcoord.time_of_flight_offset defines an offset time (in
    microseconds) used to calibrate time-of-flight (TOF) (as defined in
    _pd_meas.time_of_flight). Calibration is done by adding the offset:

    TOF~calibrated~ = TOF~measured~ + TOF~offset~
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               time_of_flight_offset
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   microseconds

save_

save_pd_calib_xcoord.time_of_flight_offset_su

    _definition.id                '_pd_calib_xcoord.time_of_flight_offset_su'
    _definition.update            2023-01-17
    _description.text
;
    Standard uncertainty of _pd_calib_xcoord.time_of_flight_offset.
;
    _name.category_id             pd_calib_xcoord
    _name.object_id               time_of_flight_offset_su
    _name.linked_item_id          '_pd_calib_xcoord.time_of_flight_offset'
    _units.code                   microseconds

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_CALIB_XCOORD_OVERALL

    _definition.id                PD_CALIB_XCOORD_OVERALL
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-05-06
    _description.text
;
    This category gives the overall information about the x-coordinate
    calibration applied to a given diffractogram.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_XCOORD_OVERALL

    loop_
      _category_key.name
         '_pd_calib_xcoord_overall.detector_id'
         '_pd_calib_xcoord_overall.id'

    loop_
      _description_example.case
      _description_example.detail
;
         loop_
         _pd_calib_xcoord_overall.id
         _pd_calib_xcoord_overall.detector_id
         d1   det1
         d2   det2
;
;
         Calibration offsets given using PD_CALIB_XCOORD category data items
         will correspond to calibrations carried out on the given two detectors.
;
;
         loop_
         _pd_calib_xcoord_overall.id
         _pd_calib_xcoord_overall.detector_id
         _pd_calib_xcoord_overall.diffractogram_id
         _pd_calib_xcoord_overall.phase_id
         1   A   CALIBRATION_DIFFRACTOGRAM_A   NIST_SRM640E
         2   B   CALIBRATION_DIFFRACTOGRAM_B   NIST_SRM640E
         3   C   CALIBRATION_DIFFRACTOGRAM_C   NIST_SRM640E
;
;
         Calibration offsets given using PD_CALIB_XCOORD category data items
         will correspond to calibrations carried out on the given three
         detectors derived from analysis of the given diffractograms and phase.

         Calibration values will be given using PD_CALIB_XCOORD category data
         items.
;
;
         loop_
         _pd_calib_xcoord_overall.id
         _pd_calib_xcoord_overall.detector_id
         _pd_calib_xcoord_overall.diffractogram_id
         _pd_calib_xcoord_overall.phase_id
         _pd_calib_xcoord_overall.special_details
         A   det1   CALIBRATION_DIFFRACTOGRAM   NIST_SRM640E   .
         B   det2   .   .   "Scanned through direct beam with fine slit."
;
;
         Different detectors can be calibrated through different means. Here,
         det1 was calibrated through the analysis of a diffractogram and a
         known reference material, whereas det2 was calibrated by scanning the
         detector through the direct beam.

         Calibration values will be given using PD_CALIB_XCOORD category data
         items.
;

save_

save_pd_calib_xcoord_overall.block_id

    _definition.id                '_pd_calib_xcoord_overall.block_id'
    _definition.update            2023-05-06
    _description.text
;
    A block ID code identifying the diffractogram from which the X-coordinate
    calibration was taken, if it was calibrated by a specimen.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code in _pd_calib_xcoord_overall.block_id.
;
    _name.category_id             pd_calib_xcoord_overall
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord_overall.detector_id

    _definition.id                '_pd_calib_xcoord_overall.detector_id'
    _definition.update            2023-06-09
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which the individual instrument geometry is being
    defined. This code should match the code name used for
    _pd_instr_detector.id.
;
    _name.category_id             pd_calib_xcoord_overall
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_instr_detector.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Code

save_

save_pd_calib_xcoord_overall.diffractogram_id

    _definition.id                '_pd_calib_xcoord_overall.diffractogram_id'
    _definition.update            2023-05-06
    _description.text
;
    A code which identifies the particular diffractogram from which this
    X-coordinate calibration was taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_xcoord_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord_overall.id

    _definition.id                '_pd_calib_xcoord_overall.id'
    _definition.update            2023-05-06
    _description.text
;
    A code to uniquely identify the overall values associated with a group of
    calibration points.
;
    _name.category_id             pd_calib_xcoord_overall
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord_overall.phase_id

    _definition.id                '_pd_calib_xcoord_overall.phase_id'
    _definition.update            2023-05-06
    _description.text
;
    A code which identifies the particular phase used in calibrating the
    X-coordinate, if it was calibrated by a specimen. The phase can be
    an internal or external standard.
;
    _name.category_id             pd_calib_xcoord_overall
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_calib_xcoord_overall.special_details

    _definition.id                '_pd_calib_xcoord_overall.special_details'
    _definition.update            2023-05-06
    _description.text
;
    Description of X-coordinate calibration details that cannot otherwise
    be recorded using other PD_CALIB_XCOORD_OVERALL data items.
;
    _name.category_id             pd_calib_xcoord_overall
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_CALIBRATION

    _definition.id                PD_CALIBRATION
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2016-10-17
    _description.text
;
    This section contains calibration information that is
    not looped
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIBRATION

save_

save_pd_calibration.conversion_eqn

    _definition.id                '_pd_calibration.conversion_eqn'
    _alias.definition_id          '_pd_calibration_conversion_eqn'
    _definition.update            2023-01-21
    _description.text
;
    The calibration function for converting a channel number
    supplied in _pd_meas.detector_id for a position-sensitive
    or energy-dispersive detector or the distance supplied in
    _pd_meas.position to Q, energy, angle etc.

    Use _pd_calib_std.external_block_id to define a pointer to
    the data block containing the data used to determine the
    parameter values in this function.
;
    _name.category_id             pd_calibration
    _name.object_id               conversion_eqn
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text
    _description_example.case
;
    2θ~actual~ = 2θ~setting~ + arctan(
     cos(P~1~) / {1/[P~0~ (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)})
;

save_

save_pd_calibration.special_details

    _definition.id                '_pd_calibration.special_details'
    _alias.definition_id          '_pd_calibration_special_details'
    _definition.update            2016-10-17
    _description.text
;
    Description of how the instrument was
    calibrated, particularly for instruments where
    calibration information is used to make hardware
    settings that would otherwise be invisible once data
    collection is completed. Do not use this item to specify
    information that can be specified using other
    PD_CALIBRATION or PD_CALIB items.
;
    _name.category_id             pd_calibration
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_CHAR

    _definition.id                PD_CHAR
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-06-04
    _description.text
;
    This section contains experimental (non-diffraction) information relevant to
    the chemical and physical nature of the material from which the sample is
    drawn.

    'Specimen', 'sample', and 'material' have specific meanings, and sometimes
    cannot be specifically deliniated. The 'specimen' is the artefact placed
    into the beam from which the diffraction measurement is taken, and is
    described in PD_SPEC. The specimen is made from the 'sample', which can have
    information specified in PD_PREP. The sample is drawn from a 'material',
    which may exist in an actual or idealised sense, which can have information
    specified in PD_CHAR. For example: the material might be BaTiO3, the
    sample might be a specific batch from a specific manufacturer, and the
    specimen is the material taken from the bottle and placed in the instrument.

;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CHAR
    _category_key.name            '_pd_char.id'

save_

save_pd_char.atten_coef_mu_calc

    _definition.id                '_pd_char.atten_coef_mu_calc'
    _alias.definition_id          '_pd_char_atten_coef_mu_calc'
    _definition.update            2023-01-22
    _description.text
;
    The calculated linear attenuation coefficient, μ, in units
    of inverse millimetres, also known as the linear absorption
    coefficient. The value is obtained from the atomic content of
    each of the phases in the material, the average density
    (allowing for packing density), and the radiation wavelength.
    Note that _pd_char.atten_coef_mu_calc will differ from the value
    based on phase quantities and _exptl_absorpt.coefficient_mu for
    each phase if the packing density is not unity.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_calc
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   reciprocal_millimetres

save_

save_pd_char.atten_coef_mu_calc_su

    _definition.id                '_pd_char.atten_coef_mu_calc_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_char.atten_coef_mu_calc.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_calc_su
    _name.linked_item_id          '_pd_char.atten_coef_mu_calc'
    _units.code                   reciprocal_millimetres

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_char.atten_coef_mu_obs

    _definition.id                '_pd_char.atten_coef_mu_obs'
    _alias.definition_id          '_pd_char_atten_coef_mu_obs'
    _definition.update            2022-10-11
    _description.text
;
    The observed linear attenuation coefficient, μ, in units
    of inverse millimetres, also known as the linear absorption
    coefficient. The value is determined by a transmission
    measurement.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_obs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   reciprocal_millimetres

save_

save_pd_char.atten_coef_mu_obs_su

    _definition.id                '_pd_char.atten_coef_mu_obs_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_char.atten_coef_mu_obs.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_obs_su
    _name.linked_item_id          '_pd_char.atten_coef_mu_obs'
    _units.code                   reciprocal_millimetres

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_char.colour

    _definition.id                '_pd_char.colour'
    _alias.definition_id          '_pd_char_colour'
    _definition.update            2014-06-20
    _description.text
;
    The colour of the material used for the measurement.
    To facilitate more standardized use of names, the
    following guidelines for colour naming developed by
    Peter Bayliss for the International Centre for
    Diffraction Data (ICDD) should be followed. Note that
    combinations of descriptors are separated by an
    underscore.

    Allowed colours are:
      colourless, white, black, gray, brown, red, pink,
      orange, yellow, green, blue, violet.

    Colours may be modified using prefixes of:
      light, dark, whitish, blackish, grayish, brownish,
      reddish, pinkish, orangish, yellowish, greenish, bluish.

    Intermediate hues may be indicated with two colours:
    e.g. blue_green or bluish_green.

    For metallic materials, the term metallic may be added:
    e.g. reddish_orange_metallic for copper.

    The ICDD standard allows commas to be used for minerals
    that occur with ranges of colours; however this usage is
    not appropriate for the description of a single sample.
;
    _name.category_id             pd_char
    _name.object_id               colour
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _description_example.case
         dark_green
         orange_red
         brownish_red
         yellow_metallic

save_

save_pd_char.id

    _definition.id                '_pd_char.id'
    _definition.update            2023-06-04
    _description.text
;
    Arbitrary label identifying a material.
;
    _name.category_id             pd_char
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_char.mass_atten_coef_mu_calc

    _definition.id                '_pd_char.mass_atten_coef_mu_calc'
    _definition.update            2022-10-11
    _description.text
;
    The calculated mass attenuation coefficient, μ^*^, in units of square
    millimetres per gram, also known as the mass absorption coefficient. The
    calculated μ^*^ will be obtained from the atomic content of each phase and
    the radiation wavelength.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_calc
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres_squared_per_gram

save_

save_pd_char.mass_atten_coef_mu_calc_su

    _definition.id                '_pd_char.mass_atten_coef_mu_calc_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_char.mass_atten_coef_mu_calc.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_calc_su
    _name.linked_item_id          '_pd_char.mass_atten_coef_mu_calc'
    _units.code                   millimetres_squared_per_gram

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_char.mass_atten_coef_mu_meas

    _definition.id                '_pd_char.mass_atten_coef_mu_meas'
    _definition.update            2023-01-16
    _description.text
;
    The measured mass attenuation coefficient, μ^*^, in units of square
    millimetres per gram, also known as the mass absorption coefficient. The
    measured μ^*^ will be normally be determined by a transmission measurement
    coupled with a density measurement.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_meas
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres_squared_per_gram

save_

save_pd_char.mass_atten_coef_mu_meas_su

    _definition.id                '_pd_char.mass_atten_coef_mu_meas_su'
    _definition.update            2023-01-16
    _description.text
;
    Standard uncertainty of _pd_char.mass_atten_coef_mu_meas.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_meas_su
    _name.linked_item_id          '_pd_char.mass_atten_coef_mu_meas'
    _units.code                   millimetres_squared_per_gram

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_char.particle_morphology

    _definition.id                '_pd_char.particle_morphology'
    _alias.definition_id          '_pd_char_particle_morphology'
    _definition.update            2014-06-20
    _description.text
;
    A description of the sample morphology and estimates for
    particle sizes (before grinding/sieving, if noted by
    _pd_spec.preparation). Include the method used for
    these estimates (SEM, visual estimate etc.).
;
    _name.category_id             pd_char
    _name.object_id               particle_morphology
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_char.special_details

    _definition.id                '_pd_char.special_details'
    _alias.definition_id          '_pd_char_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Additional characterization information relevant to the sample
    or documentation of non-routine processing steps used
    for characterization.
;
    _name.category_id             pd_char
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_DATA

    _definition.id                PD_DATA
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    The PD_DATA category is a "container" category that is defined
    in order to allow raw, processed, and calculated data points
    in a diffraction data set to be optionally tabulated together.
    As PD_CALC, PD_MEAS, and PD_PROC are all subcategories of this
    category, the various items belonging to those categories may
    be looped together or separately, as desired.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_DATA

    loop_
      _category_key.name
         '_pd_data.point_id'
         '_pd_data.diffractogram_id'

    loop_
      _description_example.case
      _description_example.detail
;
         loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_meas.intensity_total
         _pd_calc.intensity_total
         _pd_proc.intensity_bkg_calc
         1   5.001   43.364   25.994961   25.994961
         2   5.004   38.007   26.200290   26.200290
         3   5.007   38.318   26.404083   26.404083
         4   5.010   41.877   26.606346   26.606346
         #further data points follow
;
;
         Tabulation of diffraction data consisting of measured and calculated
         data. The measured diffraction angle and measured intensity are given.
         The calculated diffraction pattern intensity, including background, is
         given, and finally, the calculated background is listed.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;
;
         loop_
         _pd_data.point_id
         _pd_meas.time_of_flight
         _pd_proc.d_spacing
         _pd_proc.intensity_total
         _pd_proc.ls_weight
         _pd_calc.intensity_total
         _pd_proc.intensity_bkg_calc
         0   1110.30100   1.489225   0.60008   6528.86960   0.553025   0.504217
         1   1114.74220   1.495170   0.63531   6316.37917   0.571286   0.504020
         2   1119.20117   1.501138   0.64690   6107.85715   0.593895   0.503826
         3   1123.67798   1.507131   0.65580   6162.14696   0.620014   0.503635
         4   1128.17269   1.513147   0.69097   5674.48379   0.647871   0.503449
         #further data points follow
;
;
         Tabulation of diffraction data consisting of measured, processed, and
         calculated data. The measured time-of-flight is given along with the
         corresponding d-values; The parameters for this conversion may be
         given elsewhere using PD_CALIB_D_TO_TOF data items. The measured
         intensity is not given, only the processed intensity is listed. The
         weighting associated with each data point in the diffraction pattern
         modelling process is given, along with the calculated intensity and
         background.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;
;
         loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_proc.2theta_corrected
         _pd_meas.intensity_total
         _pd_calc.intensity_total
         0   3.99875   3.907132   1061.8   1076.653
         1   4.03625   3.944633   1053.9   1074.628
         2   4.07375   3.982134   1060.2   1072.667
         3   4.11125   4.019635   1017.3   1070.768
         #further data points follow
;
;
         Tabulation of diffraction data consisting of measured, processed, and
         calculated data. The measured diffraction angle is given, along with
         diffraction angles corrected for any instrument alignment or
         specimen displacement. Finally, the measured intensity and intensity
         calculated from a model are given. The two intensities include
         background and are on the same scale.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;
;
         loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_meas.counts_total
         1   4.03   154
         2   4.09   140
         3   4.15   134
         4   4.21   171
         #further data points follow
;
;
         Tabulation of diffraction data consisting only of measured data. The
         intensity is measured in counts, including background. The
         X-coordinate is 2θ degrees as given by the diffractometer.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;

save_

save_pd_data.diffractogram_id

    _definition.id                '_pd_data.diffractogram_id'
    _definition.update            2022-12-16
    _description.text
;
    Label identifying the diffraction measurement that the
    data tabulated in the PD_DATA category belong to. This
    may be omitted in the usual case that only one diffraction
    measurement is present in a data block.
;
    _name.category_id             pd_data
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_data.point_id

    _definition.id                '_pd_data.point_id'
    _alias.definition_id          '_pd_data_point_id'
    _definition.update            2014-06-20
    _description.text
;
    Arbitrary label identifying an entry in the table of
    diffractogram intensity values. This should be used in
    preference to the pd_calc/pd_calc_component/pd_meas/pd_proc
    point_id data items whenever data items from more than
    one of the pd_calc/pd_calc_component/pd_proc/pd_meas
    categories are looped together.
;
    _name.category_id             pd_data
    _name.object_id               point_id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_PD_CALC

    _definition.id                PD_CALC
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section is used for storing a computed diffractogram trace.
    This may be a simulated powder pattern for a material from a
    program such as LAZY/PULVERIX or the computed intensities from a
    Rietveld refinement.
;
    _name.category_id             PD_DATA
    _name.object_id               PD_CALC

    loop_
      _category_key.name
         '_pd_calc.point_id'
         '_pd_calc.diffractogram_id'

save_

save_pd_calc.component_intensities_net

    _definition.id                '_pd_calc.component_intensities_net'
    _definition.update            2023-06-17
    _description.text
;
    List of intensity values for the contributions of an
    arbitrary number of individual phases to a computed
    diffractogram for each data point. Values are listed
    in the order given by _pd_calc_overall.component_presentation_order.
    Values should be computed at the same locations as the
    processed diffractogram, and thus the numbers of points
    will be defined by _pd_proc.number_of_points. Point
    positions may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc.component_intensities_net if the computed
    component contribution diffraction patterns do not
    include background or normalization corrections and thus
    are specified on the same scale as the
    _pd_proc.intensity_net values.

    _pd_calc.component_intensities_* should be looped with
    either _pd_proc.intensity_net, _pd_meas.counts_*, and/or
    _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               component_intensities_net
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_calc.component_intensities_total

    _definition.id                '_pd_calc.component_intensities_total'
    _definition.update            2023-06-17
    _description.text
;
    List of intensity values for the contributions of an
    arbitrary number of individual phases to a computed
    diffractogram at each data point. Values are listed
    in the order given by _pd_calc_overall.component_presentation_order.
    Values should be computed at the same locations as the
    processed diffractogram, and thus the numbers of points
    will be defined by _pd_proc.number_of_points. Point
    positions may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc.component_intensities_total if the computed
    component contribution diffraction patterns include background
    or normalization corrections (or both), and thus are specified
    on the same scale as the observed intensities (_pd_meas.counts_*
    or _pd_meas.intensity_*).

    _pd_calc.component_intensities_* should be looped with
    either _pd_proc.intensity_net, _pd_meas.counts_*, and/or
    _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               component_intensities_total
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               List
    _type.dimension               '[]'
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_calc.diffractogram_id

    _definition.id                '_pd_calc.diffractogram_id'
    _definition.update            2023-06-23
    _description.text
;
    Label identifying the calculated diffractogram that the
    calculated data belong to. This may be omitted in the usual
    case that only one calculation is present in a data block.
;
    _name.category_id             pd_calc
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_data.diffractogram_id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_calc.intensity_net

    _definition.id                '_pd_calc.intensity_net'
    _alias.definition_id          '_pd_calc_intensity_net'
    _definition.update            2022-12-04
    _description.text
;
    Intensity values for a computed diffractogram at
    each data point. Values should be computed at the
    same locations as the processed diffractogram, and thus
    the numbers of points will be defined by
    _pd_proc.number_of_points and point positions may
    be defined using _pd_proc.2theta_range_* or
    _pd_proc.2theta_corrected.

    Use _pd_calc.intensity_net if the computed diffractogram
    does not contain background or normalization corrections
    and thus is specified on the same scale as the
    _pd_proc.intensity_net values.

    If an observed pattern is included, _pd_calc.intensity_*
    should be looped with either _pd_proc.intensity_net,
    _pd_meas.counts_* or _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               intensity_net
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    t = 0
    loop pcc as pd_calc_component {
        t += pcc.intensity_net
    }
    pd_calc.intensity_net = t
;

save_

save_pd_calc.intensity_total

    _definition.id                '_pd_calc.intensity_total'
    _alias.definition_id          '_pd_calc_intensity_total'
    _definition.update            2022-12-04
    _description.text
;
    Intensity values for a computed diffractogram at
    each data point. Values should be computed at the
    same locations as the processed diffractogram, and thus
    the numbers of points will be defined by
    _pd_proc.number_of_points and point positions may
    be defined using _pd_proc.2theta_range_* or
    _pd_proc.2theta_corrected.

    Use _pd_calc.intensity_total if the computed diffraction
    pattern includes background or normalization corrections
    (or both) and thus is specified on the same scale as the
    observed intensities (_pd_meas.counts_* or _pd_meas.intensity_*).
    If an observed pattern is included, _pd_calc.intensity_*
    should be looped with either _pd_proc.intensity_net,
    _pd_meas.counts_* or _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               intensity_total
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    t = pd_proc.intensity_bkg_calc
    loop pcc as pd_calc_component {
        t += pcc.intensity_total - pd_proc.intensity_bkg_calc
    }
    pd_calc.intensity_total = t
;

save_

save_pd_calc.point_id

    _definition.id                '_pd_calc.point_id'
    _alias.definition_id          '_pd_calc_point_id'
    _definition.update            2022-12-04
    _description.text
;
    Arbitrary label identifying a calculated data point. Used to
    identify a specific entry in a list of values forming the
    calculated diffractogram. The role of this identifier may
    be adopted by _pd_data.point_id if measured, processed, and/or
    calculated intensity values are combined in a single list.
;
    _name.category_id             pd_calc
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_PD_MEAS

    _definition.id                PD_MEAS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section contains the measured diffractogram prior to
    processing and application of correction terms. While additional
    information may be added to the CIF as data are processed and
    transported between laboratories (possibly with the addition of
    a new _pd_block.id entry), the information in this section of
    the CIF will rarely be changed once data collection is complete.

    Where possible, measurements in this section should have no
    post-collection processing applied (normalizations, corrections,
    smoothing, zero-offset corrections etc.). Such corrected
    measurements should be recorded in the PD_PROC section.

    Data sets that are measured as counts, where a standard
    uncertainty can be considered equivalent to the standard
    deviation and where the standard deviation can be estimated
    as the square root of the number of counts recorded, should
    use the _pd_meas.counts_* fields. All other intensity values
    should be recorded using _pd_meas.intensity_*.
;
    _name.category_id             PD_DATA
    _name.object_id               PD_MEAS

    loop_
      _category_key.name
         '_pd_meas.point_id'
         '_pd_meas.diffractogram_id'

save_

save_pd_instr.dist_spec_vdetc

    _definition.id                '_pd_instr.dist_spec_vdetc'
    _definition.update            2022-12-04
    _description.text
;
    Distance from the specimen to the virtual detector (in millimetres).
    The virtual detector is point in space at which the detector is
    sampling the diffracted radiation from the point of view of the
    specimen, e.g. the specimen-receiving slit distance in a point-detector,
    Bragg-Brentano diffractometer. This distance is also referred to as
    the 'secondary radius', or the 'diffracted beam radius'.

    Where the specimen-detector distance is difficult to define, for example,
    for a large, flat, area detector, the distance refers to the closest
    approach of the detector to the specimen.

    See the discussion on 'detector circle' or 'goniometer circle' in
    International Tables Vol H, S2.1.4.1 for further information.
;
    _name.category_id             pd_meas
    _name.object_id               dist_spec_vdetc
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.dist_vsrc_spec

    _definition.id                '_pd_instr.dist_vsrc_spec'
    _definition.update            2022-12-04
    _description.text
;
    Distance from the virtual source to the specimen (in millimetres).
    The virtual source is point in space from which the incident radiation
    can be said to be coming from the point of view of the specimen.
    This distance is also referred to as the 'primary radius', or the
    'incident beam radius'.

    See the discussion on 'detector circle' or 'goniometer circle' in
    International Tables Vol H, S2.1.4.1 for further information.
;
    _name.category_id             pd_meas
    _name.object_id               dist_vsrc_spec
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.var_illum_len

    _definition.id                '_pd_instr.var_illum_len'
    _alias.definition_id          '_pd_instr_var_illum_len'
    _definition.update            2016-10-20
    _description.text
;
    Length of the specimen that is illuminated by the radiation
    source (in millimetres) for instruments where
    the illumination length varies with 2θ (fixed
    divergence slits). The _pd_instr.var_illum_len
    values should be included in the same loop as the
    intensity measurements (_pd_meas.* items).

    See _pd_instr.cons_illum_len for instruments where
    the divergence slit is θ-compensated to yield a
    constant illumination length.
;
    _name.category_id             pd_meas
    _name.object_id               var_illum_len
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_meas.2theta_scan

    _definition.id                '_pd_meas.2theta_scan'

    loop_
      _alias.definition_id
         '_pd_meas_2theta_scan'
         '_pd_meas_angle_2theta'

    _definition.update            2022-10-11
    _description.text
;
    2θ diffraction angle (in degrees) for intensity
    points measured in a scanning method. The scan method used
    (e.g. continuous or step scan) should be specified in
    the item _pd_meas.scan_method. For fixed 2θ (white-beam)
    experiments, use _pd_meas.2theta_fixed. In the case of
    continuous-scan data sets, the 2θ value should be the
    value at the midpoint of the counting period. Associated
    with each _pd_meas.2theta_scan value will be
    _pd_meas.counts_* items. The 2θ values should
    not be corrected for nonlinearity,
    zero offset etc. Corrected values may be specified
    using _pd_proc.2theta_corrected.

    Note that for data sets collected with constant step size,
    _pd_meas.2theta_range_* (min, max and inc) may be used
    instead of _pd_meas.2theta_scan. _pd_meas.2theta_angle was
    originally a distinct but cognate definition and should not be
    used in new files.
;
    _name.category_id             pd_meas
    _name.object_id               2theta_scan
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.2theta_scan_su

    _definition.id                '_pd_meas.2theta_scan_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.2theta_scan.
;
    _name.category_id             pd_meas
    _name.object_id               2theta_scan_su
    _name.linked_item_id          '_pd_meas.2theta_scan'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.counts_background

    _definition.id                '_pd_meas.counts_background'
    _alias.definition_id          '_pd_meas_counts_background'
    _definition.update            2022-12-30
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured without
    a specimen, specimen mounting etc., often referred to
    as the instrument background.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_background
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_

save_pd_meas.counts_container

    _definition.id                '_pd_meas.counts_container'
    _alias.definition_id          '_pd_meas_counts_container'
    _definition.update            2022-12-04
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured from a
    specimen container or mounting without a specimen, includes
    background.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_container
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_

save_pd_meas.counts_monitor

    _definition.id                '_pd_meas.counts_monitor'
    _alias.definition_id          '_pd_meas_counts_monitor'
    _definition.update            2022-12-04
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured by an
    incident-beam monitor to calibrate the flux on the specimen.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_monitor
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_

save_pd_meas.counts_total

    _definition.id                '_pd_meas.counts_total'
    _alias.definition_id          '_pd_meas_counts_total'
    _definition.update            2022-12-04
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured from the
    specimen with background, specimen mounting, and/or container
    scattering included.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_total
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_

save_pd_meas.detector_id

    _definition.id                '_pd_meas.detector_id'
    _alias.definition_id          '_pd_meas_detector_id'
    _definition.update            2023-06-09
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which the individual instrument geometry is being
    defined. This code should match the code name used for
    _pd_instr_detector.id.

    Calibration information, such as angle offsets or a calibration
    function to convert channel numbers to Q, energy, wavelength,
    angle etc. should be described using PD_CALIB_XCOORD and/or
    PD_CALIBRATION data items. If _pd_calibration.conversion_eqn is
    used, the detector IDs should be the number to be used in the
    equation.
;
    _name.category_id             pd_meas
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_instr_detector.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Code

save_

save_pd_meas.diffractogram_id

    _definition.id                '_pd_meas.diffractogram_id'
    _definition.update            2023-06-23
    _description.text
;
    Label identifying the diffraction measurement that the
    data tabulated in the PD_MEAS category belong to. This
    may be omitted in the usual case that only one diffraction
    measurement is present in a data block.
;
    _name.category_id             pd_meas
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_data.diffractogram_id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_meas.intensity_background

    _definition.id                '_pd_meas.intensity_background'
    _alias.definition_id          '_pd_meas_intensity_background'
    _definition.update            2022-12-30
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured
    without a specimen, specimen mounting etc., often
    referred to as the instrument background.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_background
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_meas.intensity_background_su

    _definition.id                '_pd_meas.intensity_background_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_background.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_background_su
    _name.linked_item_id          '_pd_meas.intensity_background'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.intensity_container

    _definition.id                '_pd_meas.intensity_container'
    _alias.definition_id          '_pd_meas_intensity_container'
    _definition.update            2022-12-30
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured from
    the specimen container or mounting without a specimen, includes
    background.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_container
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_meas.intensity_container_su

    _definition.id                '_pd_meas.intensity_container_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_container.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_container_su
    _name.linked_item_id          '_pd_meas.intensity_container'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.intensity_monitor

    _definition.id                '_pd_meas.intensity_monitor'
    _alias.definition_id          '_pd_meas_intensity_monitor'
    _definition.update            2023-01-18
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured by an
    incident-beam monitor to calibrate the flux on the specimen.
    For a single value used to scale an entire diffractogram, see
    _pd_calib_incident_intensity.incident_intensity.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_monitor
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_meas.intensity_monitor_su

    _definition.id                '_pd_meas.intensity_monitor_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_monitor.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_monitor_su
    _name.linked_item_id          '_pd_meas.intensity_monitor'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.intensity_total

    _definition.id                '_pd_meas.intensity_total'
    _alias.definition_id          '_pd_meas_intensity_total'
    _definition.update            2022-12-30
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured from
    the specimen, with background, specimen mounting, and/or container
    scattering included.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.,
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_total
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_meas.intensity_total_su

    _definition.id                '_pd_meas.intensity_total_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_total.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_total_su
    _name.linked_item_id          '_pd_meas.intensity_total'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.point_id

    _definition.id                '_pd_meas.point_id'
    _alias.definition_id          '_pd_meas_point_id'
    _definition.update            2022-12-04
    _description.text
;
    Arbitrary label identifying a measured data point. Used to
    identify a specific entry in a list of measured intensities.
    The role of this identifier may be adopted by
    _pd_data.point_id if measured, processed, and/or calculated
    intensity values are combined in a single list.
;
    _name.category_id             pd_meas
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_meas.position

    _definition.id                '_pd_meas.position'
    _alias.definition_id          '_pd_meas_position'
    _definition.update            2022-10-11
    _description.text
;
    A linear distance in millimetres corresponding to the
    location where an intensity measurement is made.
    Used for detectors where a distance measurement is made
    as a direct observable, such as from a microdensitometer
    trace from film or a strip chart recorder. This is an
    alternative to _pd_meas.2theta_scan, which should only be
    used for instruments that record intensities directly
    against 2θ. For instruments where the position scale
    is nonlinear, the data item _pd_meas.detector_id should
    be used to record positions.

    Calibration information, such as angle offsets or a
    function to convert this distance to a 2θ angle
    or d-space, should be supplied with items from PD_CALIB.

    Do not confuse this with the instrument geometry
    descriptions given by _pd_instr.dist_*.
;
    _name.category_id             pd_meas
    _name.object_id               position
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   millimetres

save_

save_pd_meas.position_su

    _definition.id                '_pd_meas.position_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.position.
;
    _name.category_id             pd_meas
    _name.object_id               position_su
    _name.linked_item_id          '_pd_meas.position'
    _units.code                   millimetres

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.step_count_time

    _definition.id                '_pd_meas.step_count_time'
    _alias.definition_id          '_pd_meas_step_count_time'
    _definition.update            2023-01-06
    _description.text
;
    The count time in seconds for each intensity measurement.
;
    _name.category_id             pd_meas
    _name.object_id               step_count_time
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   seconds

save_

save_pd_meas.step_count_time_su

    _definition.id                '_pd_meas.step_count_time_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.step_count_time.
;
    _name.category_id             pd_meas
    _name.object_id               step_count_time_su
    _name.linked_item_id          '_pd_meas.step_count_time'
    _units.code                   seconds

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.time_of_flight

    _definition.id                '_pd_meas.time_of_flight'
    _alias.definition_id          '_pd_meas_time_of_flight'
    _definition.update            2023-01-06
    _description.text
;
    Measured time in microseconds for time-of-flight neutron
    measurements. Note that the flight distance may be
    specified using _pd_instr.dist_* values.
;
    _name.category_id             pd_meas
    _name.object_id               time_of_flight
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   microseconds

save_

save_pd_meas.time_of_flight_su

    _definition.id                '_pd_meas.time_of_flight_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.time_of_flight.
;
    _name.category_id             pd_meas
    _name.object_id               time_of_flight_su
    _name.linked_item_id          '_pd_meas.time_of_flight'
    _units.code                   microseconds

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_PROC

    _definition.id                PD_PROC
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section contains the diffraction data set after processing
    and application of correction terms. If the data set is
    reprocessed, this section may be replaced (with the addition of
    a new _pd_block.id entry).
;
    _name.category_id             PD_DATA
    _name.object_id               PD_PROC

    loop_
      _category_key.name
         '_pd_proc.point_id'
         '_pd_proc.diffractogram_id'

save_

save_pd_proc.2theta_corrected

    _definition.id                '_pd_proc.2theta_corrected'
    _alias.definition_id          '_pd_proc_2theta_corrected'
    _definition.update            2022-10-11
    _description.text
;
    The 2θ diffraction angle in degrees of an intensity
    measurement where 2θ is not constant. Used if
    corrections such as for nonlinearity, zero offset etc.
    have been applied to the _pd_meas.2theta_* values or if
    2θ values are computed. If the 2θ values
    are evenly spaced, _pd_proc.2theta_range_min,
    _pd_proc.2theta_range_max and _pd_proc.2theta_range_inc
    may be used to specify the 2θ values.
;
    _name.category_id             pd_proc
    _name.object_id               2theta_corrected
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_proc.2theta_corrected_su

    _definition.id                '_pd_proc.2theta_corrected_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.2theta_corrected.
;
    _name.category_id             pd_proc
    _name.object_id               2theta_corrected_su
    _name.linked_item_id          '_pd_proc.2theta_corrected'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.d_spacing

    _definition.id                '_pd_proc.d_spacing'
    _alias.definition_id          '_pd_proc_d_spacing'
    _definition.update            2022-10-11
    _description.text
;
    d-spacing corresponding to an intensity point
    from Bragg's law, d = λ/(2 sinθ), in units of angstroms.
;
    _name.category_id             pd_proc
    _name.object_id               d_spacing
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_

save_pd_proc.d_spacing_su

    _definition.id                '_pd_proc.d_spacing_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.d_spacing.
;
    _name.category_id             pd_proc
    _name.object_id               d_spacing_su
    _name.linked_item_id          '_pd_proc.d_spacing'
    _units.code                   angstroms

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.diffractogram_id

    _definition.id                '_pd_proc.diffractogram_id'
    _definition.update            2023-06-23
    _description.text
;
    Label identifying the diffraction measurement that the
    data tabulated in the PD_PROC category belong to. This
    may be omitted in the usual case that only one diffraction
    measurement is present in a data block.
;
    _name.category_id             pd_proc
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_data.diffractogram_id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc.energy_detection

    _definition.id                '_pd_proc.energy_detection'
    _alias.definition_id          '_pd_proc_energy_detection'
    _definition.update            2022-10-11
    _description.text
;
    Detection energy in electronvolts selected by the analyser,
    if not the same as the incident energy (triple-axis or
    energy-dispersive data). This may be a single value or may
    vary for each data point (triple-axis and time-of-flight data).
;
    _name.category_id             pd_proc
    _name.object_id               energy_detection
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   electron_volts

save_

save_pd_proc.energy_detection_su

    _definition.id                '_pd_proc.energy_detection_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.energy_detection.
;
    _name.category_id             pd_proc
    _name.object_id               energy_detection_su
    _name.linked_item_id          '_pd_proc.energy_detection'
    _units.code                   electron_volts

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.energy_incident

    _definition.id                '_pd_proc.energy_incident'
    _alias.definition_id          '_pd_proc_energy_incident'
    _definition.update            2022-10-11
    _description.text
;
    Incident energy in electronvolts of the source computed
    from secondary calibration information (time-of-flight
    and synchrotron data).
;
    _name.category_id             pd_proc
    _name.object_id               energy_incident
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   electron_volts

save_

save_pd_proc.energy_incident_su

    _definition.id                '_pd_proc.energy_incident_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.energy_incident.
;
    _name.category_id             pd_proc
    _name.object_id               energy_incident_su
    _name.linked_item_id          '_pd_proc.energy_incident'
    _units.code                   electron_volts

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.intensity_bkg_calc

    _definition.id                '_pd_proc.intensity_bkg_calc'
    _alias.definition_id          '_pd_proc_intensity_bkg_calc'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    _pd_proc.intensity_bkg_calc is intended to contain the
    background intensity for every data point where the
    background function has been fitted or estimated (for example, in
    all Rietveld and profile fits).
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_calc
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc.intensity_bkg_calc_su

    _definition.id                '_pd_proc.intensity_bkg_calc_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_bkg_calc.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_calc_su
    _name.linked_item_id          '_pd_proc.intensity_bkg_calc'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.intensity_bkg_fix

    _definition.id                '_pd_proc.intensity_bkg_fix'
    _alias.definition_id          '_pd_proc_intensity_bkg_fix'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    If the background is estimated for a limited number of points
    and the calculated background is then extrapolated from
    these fixed points, indicate the background values for
    these points with _pd_proc.intensity_bkg_fix. Use a value
    of '.' for data points where a fixed background has not
    been defined. The extrapolated background at every point
    may be specified using _pd_proc.intensity_bkg_calc.

    Background values should be on the same scale as the
    _pd_proc.intensity_net values. Thus normalization and
    correction factors should be applied before
    background subtraction (or should be applied to the
    background values equally).

    The other normalization factors applied to the data set (for
    example, Lp corrections, compensation for variation in
    counting time) may be specified in _pd_proc.intensity_norm.
    The function should be specified as the one used to divide the
    measured intensities.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_fix
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc.intensity_bkg_fix_su

    _definition.id                '_pd_proc.intensity_bkg_fix_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_bkg_fix.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_fix_su
    _name.linked_item_id          '_pd_proc.intensity_bkg_fix'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.intensity_incident

    _definition.id                '_pd_proc.intensity_incident'
    _alias.definition_id          '_pd_proc_intensity_incident'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    If the intensities have been corrected for a variation of the
    incident intensity as a function of a data-collection
    variable (examples: source fluctuations in synchrotrons,
    θ-compensated slits in conventional diffractometers,
    spectral corrections for white-beam experiments), the
    correction function should be specified as
    _pd_proc.intensity_incident. The normalization should be
    specified in _pd_proc.intensity_incident as a value to be
    used to divide the measured intensities to obtain the
    normalised diffractogram. Thus, the
    _pd_proc.intensity_incident values should increase as the
    incident flux is increased.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_incident
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc.intensity_incident_su

    _definition.id                '_pd_proc.intensity_incident_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_incident.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_incident_su
    _name.linked_item_id          '_pd_proc.intensity_incident'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.intensity_net

    _definition.id                '_pd_proc.intensity_net'
    _alias.definition_id          '_pd_proc_intensity_net'
    _definition.update            2022-12-30
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    Intensity values for the processed diffractogram for
    each data point (see _pd_proc.2theta_*, _pd_proc.wavelength
    etc.) after background subtraction, normalization, and other
    correction factors have been applied (in contrast to
    _pd_meas.counts_* or _pd_meas.intensity_* values, which are
    uncorrected).
;
    _name.category_id             pd_proc
    _name.object_id               intensity_net
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_proc.intensity_net_su

    _definition.id                '_pd_proc.intensity_net_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_net.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_net_su
    _name.linked_item_id          '_pd_proc.intensity_net'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.intensity_norm

    _definition.id                '_pd_proc.intensity_norm'
    _alias.definition_id          '_pd_proc_intensity_norm'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    Values in this data item are normalisation-corrected and contain
    a background component.

    Background values (for example, given by _pd_proc.intensity_bkg_calc)
    should be on the same scale as the _pd_proc.intensity_net values.
    Thus normalization and correction factors should be applied before
    background subtraction (or should be applied to the background values
    equally).

    Normalization factors applied to the data set (for
    example, Lp corrections, compensation for variation in
    counting time) may be specified in _pd_proc.intensity_norm.
    The function should be specified as the one used to divide the
    measured intensities.

    Note that if the intensities have been corrected for a variation
    of the incident intensity as a function of a data-collection
    variable, the correction function should be specified separately
    as _pd_proc.intensity_incident.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_norm
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc.intensity_norm_su

    _definition.id                '_pd_proc.intensity_norm_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_norm.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_norm_su
    _name.linked_item_id          '_pd_proc.intensity_norm'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.intensity_total

    _definition.id                '_pd_proc.intensity_total'
    _alias.definition_id          '_pd_proc_intensity_total'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    Intensity values for the processed diffractogram at each data
    point as a function of angle, time, channel, or some other
    variable (see _pd_meas.2theta_* etc.), where background, normalization,
    or other corrections have not been applied.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_total
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc.intensity_total_su

    _definition.id                '_pd_proc.intensity_total_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_total.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_total_su
    _name.linked_item_id          '_pd_proc.intensity_total'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.ls_weight

    _definition.id                '_pd_proc.ls_weight'
    _alias.definition_id          '_pd_proc_ls_weight'
    _definition.update            2023-07-05
    _description.text
;
    Weight applied to each profile point. These values
    may be omitted if the weights are 1/u^2^, where
    u is the s.u. for the _pd_proc.intensity_net values.

    A weight value of zero is used to indicate a data
    point not used for refinement (see
    _pd_proc.info_excluded_regions).
;
    _name.category_id             pd_proc
    _name.object_id               ls_weight
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc.point_id

    _definition.id                '_pd_proc.point_id'
    _alias.definition_id          '_pd_proc_point_id'
    _definition.update            2014-06-20
    _description.text
;
    Arbitrary label identifying a processed data point. Used to
    identify a specific entry in a list of processed intensities.
    The role of this identifier may be adopted by
    _pd_data.point_id if measured, processed and calculated
    intensity values are combined in a single list, or by
    _pd_meas.point_id if measured and processed lists are
    combined.
;
    _name.category_id             pd_proc
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_proc.recip_len_q

    _definition.id                '_pd_proc.recip_len_Q'
    _alias.definition_id          '_pd_proc_recip_len_Q'
    _definition.update            2022-10-11
    _description.text
;
    Length in reciprocal space (|Q|= 2π/d) corresponding to
    an intensity point. Units are inverse angstroms.
;
    _name.category_id             pd_proc
    _name.object_id               recip_len_Q
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   reciprocal_angstroms

save_

save_pd_proc.recip_len_q_su

    _definition.id                '_pd_proc.recip_len_Q_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.recip_len_Q.
;
    _name.category_id             pd_proc
    _name.object_id               recip_len_Q_su
    _name.linked_item_id          '_pd_proc.recip_len_Q'
    _units.code                   reciprocal_angstroms

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_proc.wavelength

    _definition.id                '_pd_proc.wavelength'
    _alias.definition_id          '_pd_proc_wavelength'
    _definition.update            2023-01-22
    _description.text
;
    Wavelength in angstroms for the incident radiation as
    computed from secondary calibration information. This will
    be most appropriate for measurements where the wavelength varies
    for each data point and must be looped with the intensity values,
    such as time-of-flight, or energy-dispersive measurements.

    For measurements where the incident radiation can be considered to
    be monochromatic and has been estimated or refined, for instance,
    from instrumental parameters or a reference material, please record
    the wavelength with _diffrn_radiation_wavelength.value and
    _diffrn_radiation_wavelength.determination.
;
    _name.category_id             pd_proc
    _name.object_id               wavelength
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_

save_pd_proc.wavelength_su

    _definition.id                '_pd_proc.wavelength_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.wavelength.
;
    _name.category_id             pd_proc
    _name.object_id               wavelength_su
    _name.linked_item_id          '_pd_proc.wavelength'
    _units.code                   angstroms

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_DIFFRACTOGRAM

    _definition.id                PD_DIFFRACTOGRAM
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2022-10-11
    _description.text
;
    This category includes data names relating to a diffractogram
    as a whole.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_DIFFRACTOGRAM
    _category_key.name            '_pd_diffractogram.id'

save_

save_pd_diffractogram.id

    _definition.id                '_pd_diffractogram.id'
    _definition.update            2022-01-06
    _description.text
;
    Arbitrary label identifying a powder diffraction measurement.
    If missing, _pd_block.id is used.
;
    _name.category_id             pd_diffractogram
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_diffractogram.spec_id

    _definition.id                '_pd_diffractogram.spec_id'
    _definition.update            2023-03-25
    _description.text
;
    The specimen (see _pd_spec.id) from which the diffractogram was collected.
;
    _name.category_id             pd_diffractogram
    _name.object_id               spec_id
    _name.linked_item_id          '_pd_spec.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_PD_INSTR

    _definition.id                PD_INSTR
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains information relevant to the instrument
    used for the diffraction measurement. For most laboratories,
    very little of this information will change, so a standard file
    may be prepared and included with each data set.

    Note that several definitions in the core CIF dictionary
    are relevant here. For example, use:
      _diffrn_radiation_wavelength.value for the source wavelength,
      _diffrn_radiation_wavelength.type for the X-ray wavelength type,
      _diffrn_source.device and _diffrn_source.details for the radiation source,
      _diffrn_radiation.polarisn_ratio for the source polarization,
      _diffrn_radiation.probe for the radiation type.
    For data sets measured with partially monochromatized radiation,
    for example, where both Kα~1~ and Kα~2~ are present, it is
    important that all wavelengths present are included in a
    loop_ using _diffrn_radiation_wavelength.value to define the
    wavelength and _diffrn_radiation_wavelength.wt to define the
    relative intensity of that wavelength. It is required that
    _diffrn_radiation_wavelength.id also be present in the
    wavelength loop. It may also be useful to
    create a "dummy" ID to use for labelling
    peaks/reflections where the Kα~1~ and Kα~2~ wavelengths are
    not resolved. Set _diffrn_radiation_wavelength.wt to be 0 for
    such a dummy ID.

    In the PD_INSTR definitions, the term monochromator refers
    to a primary beam (pre-specimen) monochromator and the term
    analyser refers to post-diffraction (post-specimen)
    monochromator. The analyser may be fixed for specific
    wavelength or may be capable of being scanned.

    It is strongly recommended that the core dictionary term
    _diffrn_radiation.probe (specifying the nature of the radiation
    used) is employed for all data sets.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_INSTR
    _category_key.name            '_pd_instr.id'

save_

save_pd_instr.2theta_monochr_pre

    _definition.id                '_pd_instr.2theta_monochr_pre'
    _alias.definition_id          '_pd_instr_2theta_monochr_pre'
    _definition.update            2016-10-20
    _description.text
;
    The 2θ angle for a pre-specimen monochromator (see also
    _pd_instr.monochr_pre_spec).
;
    _name.category_id             pd_instr
    _name.object_id               2theta_monochr_pre
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_instr.beam_size_ax

    _definition.id                '_pd_instr.beam_size_ax'
    _alias.definition_id          '_pd_instr_beam_size_ax'
    _definition.update            2014-06-20
    _description.text
;
    Axial dimension of the radiation beam
    at the specimen position (in millimetres).
    The perpendicular to the plane containing the incident
    and scattered beam is the axial (*_ax) direction.
;
    _name.category_id             pd_instr
    _name.object_id               size_ax
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.beam_size_eq

    _definition.id                '_pd_instr.beam_size_eq'
    _alias.definition_id          '_pd_instr_beam_size_eq'
    _definition.update            2014-06-20
    _description.text
;
    Equatorial dimensions of the radiation beam
    at the specimen position (in millimetres).
    The equatorial dimension is in the plane of scattering.
;
    _name.category_id             pd_instr
    _name.object_id               size_eq
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.cons_illum_flag

    _definition.id                '_pd_instr.cons_illum_flag'
    _alias.definition_id          '_pd_instr_cons_illum_flag'
    _definition.update            2014-06-20
    _description.text
;
    Use 'yes' for instruments where the divergence slit is
    θ-compensated to yield a constant illumination length
    (also see _pd_instr.cons_illum_len).

    For other flat-plate instruments, where the illumination
    length changes with 2θ, specify 'no'. Note that
    if the length is known, it may be specified using
    _pd_instr.var_illum_len.
;
    _name.category_id             pd_instr
    _name.object_id               cons_illum_flag
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         yes
         no

save_

save_pd_instr.cons_illum_len

    _definition.id                '_pd_instr.cons_illum_len'
    _alias.definition_id          '_pd_instr_cons_illum_len'
    _definition.update            2023-01-22
    _description.text
;
    Use _pd_instr.cons_illum_len for instruments where the length of
    specimen illuminated does not vary with 2θ, usually achieved by
    adjustment of the divergence slits (sometimes known as
    θ-compensated slits).
;
    _name.category_id             pd_instr
    _name.object_id               cons_illum_len
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.detector_circle_radius

    _definition.id                '_pd_instr.detector_circle_radius'
    _definition.update            2022-12-04
    _description.text
;
    The radius of the detector circle (also called the 'goniometer circle'
    or 'diffractometer circle').

    The detector circle is defined either by the centre of the active window
    of a stationary detector, or, in most cases, by a detector moving around
    the specimen. The radius is the distance from the specimen to the
    detector.

    In this construction, the detector radius is constant for all measurement
    points. For geometries where this is not the case, see
    _pd_instr.dist_vsrc_spec and _pd_instr.dist_spec_vdetc.

    Where the specimen-detector distance is difficult to define, for example,
    for a large, flat, area detector, the distance refers to the closest
    approach of the detector to the specimen.

    See the discussion on 'detector circle' or 'goniometer circle' in
    International Tables Vol H, S2.1.4.1 for further information.
;
    _name.category_id             pd_instr
    _name.object_id               detector_circle_radius
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.dist_mono_spec

    _definition.id                '_pd_instr.dist_mono_spec'
    _alias.definition_id          '_pd_instr_dist_mono/spec'
    _definition.update            2014-06-20
    _description.text
;
    Specifies distances in millimetres from the monochromator to the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               dist_mono_spec
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.dist_src_mono

    _definition.id                '_pd_instr.dist_src_mono'
    _alias.definition_id          '_pd_instr_dist_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distance in millimetres from the radiation source to
    the monochromator. Note that *_src_spec is used in place of
    *_src_mono and *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               dist_src_mono
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.dist_src_spec

    _definition.id                '_pd_instr.dist_src_spec'
    _alias.definition_id          '_pd_instr_dist_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distances in millimetres from the radiation source to
    the specimen. Note that *_src_spec is used in place of
    *_src_mono and *_mono_spec if there is no monochromator in use
;
    _name.category_id             pd_instr
    _name.object_id               dist_src_spec
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.divg_ax_mono_spec

    _definition.id                '_pd_instr.divg_ax_mono_spec'
    _alias.definition_id          '_pd_instr_divg_ax_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) between the monochromator and the specimen.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_ax_mono_spec
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_ax_src_mono

    _definition.id                '_pd_instr.divg_ax_src_mono'
    _alias.definition_id          '_pd_instr_divg_ax_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) between
    the radiation source and monochromator. Values are the maximum
    divergence angles in degrees, as limited by slits or beamline
    optics other than Soller slits (see _pd_instr.soller_ax_*). Note
    that *_src_spec is used in place of *_src_mono and *_mono_spec
    if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_ax_src_mono
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_ax_src_spec

    _definition.id                '_pd_instr.divg_ax_src_spec'
    _alias.definition_id          '_pd_instr_divg_ax_src/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams)  between the radiation source and specimen.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use
;
    _name.category_id             pd_instr
    _name.object_id               divg_ax_src_spec
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_eq_mono_spec

    _definition.id                '_pd_instr.divg_eq_mono_spec'
    _alias.definition_id          '_pd_instr_divg_eq_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the monochromator and
    the specimen Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_eq_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_eq_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_eq_src_mono

    _definition.id                '_pd_instr.divg_eq_src_mono'
    _alias.definition_id          '_pd_instr_divg_eq_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the radiation source
    and monochromator. Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_eq_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_eq_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_eq_src_spec

    _definition.id                '_pd_instr.divg_eq_src_spec'
    _alias.definition_id          '_pd_instr_divg_eq_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    radiation source and specimen. Values are the maximum
    divergence angles in degrees, as limited by slits or beamline
    optics other than Soller slits (see _pd_instr.soller_eq_*). Note
    that *_src_spec is used in place of *_src_mono and *_mono_spec
    if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_eq_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.geometry

    _definition.id                '_pd_instr.geometry'
    _alias.definition_id          '_pd_instr_geometry'
    _definition.update            2014-06-20
    _description.text
;
    A description of the diffractometer type or geometry.
;
    _name.category_id             pd_instr
    _name.object_id               geometry
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
;
       Bragg-Brentano
;
;
       Guinier
;
;
       Parallel-beam non-focusing optics with channel-cut
        monochromator and linear position-sensitive detector
;

save_

save_pd_instr.id

    _definition.id                '_pd_instr.id'
    _definition.update            2023-03-25
    _description.text
;
    Arbitrary label identifying a powder diffraction instrument.
;
    _name.category_id             pd_instr
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_instr.location

    _definition.id                '_pd_instr.location'
    _alias.definition_id          '_pd_instr_location'
    _definition.update            2014-06-20
    _description.text
;
    The name and location of the instrument where measurements
    were made. This is used primarily to identify data sets
    measured away from the author's home facility, at shared
    resources such as a reactor or spallation source.
;
    _name.category_id             pd_instr
    _name.object_id               location
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text
    _description_example.case
        'SEPD diffractometer, IPNS, Argonne National Lab (USA)'

save_

save_pd_instr.monochr_pre_spec

    _definition.id                '_pd_instr.monochr_pre_spec'
    _alias.definition_id          '_pd_instr_monochr_pre_spec'
    _definition.update            2014-06-20
    _description.text
;
    Indicates the method used to obtain monochromatic radiation.
    Use _pd_instr.monochr_pre_spec to describe the primary beam
    monochromator (pre-specimen monochromation). Use
    _pd_instr.monochr_post_spec to specify the
    post-diffraction analyser (post-specimen monochromation).

    When a monochromator crystal is used, the material and the
    indices of the Bragg reflection are specified.

    Note that monochromators may have either 'parallel' or
    'antiparallel' orientation. It is assumed that the
    geometry is parallel unless specified otherwise.
    In a parallel geometry, the position of the monochromator
    allows the incident beam and the final post-specimen
    and post-monochromator beam to be as close to parallel
    as possible. In a parallel geometry, the diffracting
    planes in the specimen and monochromator will be parallel
    when 2θ~monochromator~ is equal to 2θ~specimen~.
    For further discussion see R. Jenkins & R. Snyder (1996).
    Introduction to X-ray Powder Diffraction,
    pp. 164-165. New York: Wiley.
;
    _name.category_id             pd_instr
    _name.object_id               monochr_pre_spec
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'Zr filter'
         'Ge 220'
         'none'
         'equatorial mounted graphite (0001)'
         'Si (111), antiparallel'

save_

save_pd_instr.slit_ax_mono_spec

    _definition.id                '_pd_instr.slit_ax_mono_spec'
    _alias.definition_id          '_pd_instr_slit_ax_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) for the instrument as a slit width
    (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the monochromator and the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_ax_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_ax_src_mono

    _definition.id                '_pd_instr.slit_ax_src_mono'
    _alias.definition_id          '_pd_instr_slit_ax_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and monochromator.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_ax_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_ax_src_spec

    _definition.id                '_pd_instr.slit_ax_src_spec'
    _alias.definition_id          '_pd_instr_slit_ax_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and the specimen. Note
    that *_src_spec is used in place of *_src_mono and *_mono_spec
    if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_ax_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_eq_mono_spec

    _definition.id                '_pd_instr.slit_eq_mono_spec'
    _alias.definition_id          '_pd_instr_slit_eq_mono/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the monochromator and the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_eq_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_eq_src_mono

    _definition.id                '_pd_instr.slit_eq_src_mono'
    _alias.definition_id          '_pd_instr_slit_eq_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and monochromator.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_eq_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_eq_src_spec

    _definition.id                '_pd_instr.slit_eq_src_spec'
    _alias.definition_id          '_pd_instr_slit_eq_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_eq_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.soller_ax_mono_spec

    _definition.id                '_pd_instr.soller_ax_mono_spec'
    _alias.definition_id          '_pd_instr_soller_ax_mono/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the
    monochromator and specimen. Note that *_src_spec is used in
    place of *_src_mono and *_mono_spec if there is no monochromator
    in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_ax_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_ax_src_mono

    _definition.id                '_pd_instr.soller_ax_src_mono'
    _alias.definition_id          '_pd_instr_soller_ax_src/mono'
    _definition.update            2014-06-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) for the instrument.
    Values are the maximum divergence angles in
    degrees, as limited by Soller slits located thus:
    Collimation between the radiation source and monochromator;
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use, and
    *_spec_detc is used in place of *_spec_anal and
    *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_ax_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_ax_src_spec

    _definition.id                '_pd_instr.soller_ax_src_spec'
    _alias.definition_id          '_pd_instr_soller_ax_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the
    radiation source and specimen. Note that *_src_spec is used in
    place of *_src_mono and *_mono_spec if there is no monochromator
    in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_ax_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_eq_mono_spec

    _definition.id                '_pd_instr.soller_eq_mono_spec'
    _alias.definition_id          '_pd_instr_soller_eq_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for
    the instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the monochromator and
    the specimen. Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_eq_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_eq_src_mono

    _definition.id                '_pd_instr.soller_eq_src_mono'
    _alias.definition_id          '_pd_instr_soller_eq_src/mono'
    _definition.update            2014-06-20
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for
    the instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located thus:
    Collimation between the radiation source and monochromator;
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use, and
    *_spec_detc is used in place of *_spec_anal and
    *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_eq_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_eq_src_spec

    _definition.id                '_pd_instr.soller_eq_src_spec'
    _alias.definition_id          '_pd_instr_soller_eq_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the radiation source
    and monochromator. Note that *_src_spec is used in place of
    *_src_mono and *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_eq_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.source_size_ax

    _definition.id                '_pd_instr.source_size_ax'
    _alias.definition_id          '_pd_instr_source_size_ax'
    _definition.update            2023-01-06
    _description.text
;
    Axial intrinsic dimension of the radiation source (in
    millimetres). The perpendicular to the plane containing the
    incident and scattered beam is the axial (*_ax) direction.
;
    _name.category_id             pd_instr
    _name.object_id               source_size_ax
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.source_size_eq

    _definition.id                '_pd_instr.source_size_eq'
    _alias.definition_id          '_pd_instr_source_size_eq'
    _definition.update            2023-01-06
    _description.text
;
    Equatorial intrinsic dimension of the radiation source (in
    millimetres). The equatorial direction is in the plane
    containing the incident and scattered beam.
;
    _name.category_id             pd_instr
    _name.object_id               source_size_eq
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.special_details

    _definition.id                '_pd_instr.special_details'
    _alias.definition_id          '_pd_instr_special_details'
    _definition.update            2014-06-20
    _description.text
;
    A brief description of the instrument giving
    details that cannot be given in other
    PD_INSTR entries.
;
    _name.category_id             pd_instr
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_INSTR_DETECTOR

    _definition.id                PD_INSTR_DETECTOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-06
    _description.text
;
    This section contains information relevant to the detector
    geometry used for the diffraction measurement. For most laboratories,
    very little of this information will change, so a standard file
    may be prepared and included with each data set.

    The term analyser refers to post-diffraction (post-specimen)
    monochromator. The analyser may be fixed for specific
    wavelength or may be capable of being scanned.

    For multiple-detector instruments it may be necessary to loop the
    *_anal_detc or *_spec_detc values (for  _pd_instr.dist_*,
    _pd_instr.divg_*, _pd_instr.slit_* and  _pd_instr.soller_*) with
    the detector ID's (_pd_instr_detector.id).
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_INSTR_DETECTOR
    _category_key.name            '_pd_instr_detector.id'

save_

save_pd_instr.2theta_monochr_post

    _definition.id                '_pd_instr.2theta_monochr_post'
    _alias.definition_id          '_pd_instr_2theta_monochr_post'
    _definition.update            2023-01-06
    _description.text
;
    The 2θ angle for a post-specimen
    monochromator (also called an analyser)
    (see also _pd_instr.monochr_post_spec).
;
    _name.category_id             pd_instr_detector
    _name.object_id               2theta_monochr_post
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_instr.dist_anal_detc

    _definition.id                '_pd_instr.dist_anal_detc'
    _alias.definition_id          '_pd_instr_dist_anal/detc'
    _definition.update            2016-10-20
    _description.text
;
    Specifies the distance in millimetres from the analyser to the detector.
    Note that *_spec_detc is used in place of *_anal_detc
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               dist_anal_detc
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.dist_spec_anal

    _definition.id                '_pd_instr.dist_spec_anal'
    _alias.definition_id          '_pd_instr_dist_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distances in millimetres from the specimen to the
    analyser. Note that *_spec_detc is used in place of *_spec_anal
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               dist_spec_anal
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.dist_spec_detc

    _definition.id                '_pd_instr.dist_spec_detc'
    _alias.definition_id          '_pd_instr_dist_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distance in millimetres from the specimen to the
    detector. Note that *_spec_anal and *_anal_detc are used
    instead of *_spec_detc if there is an analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               dist_spec_detc
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.divg_ax_anal_detc

    _definition.id                '_pd_instr.divg_ax_anal_detc'
    _alias.definition_id          '_pd_instr_divg_ax_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) between
    the analyser and the detector. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_ax_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_ax_anal_detc
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_ax_spec_anal

    _definition.id                '_pd_instr.divg_ax_spec_anal'
    _alias.definition_id          '_pd_instr_divg_ax_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) between the specimen and the analyser.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*).
    Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_ax_spec_anal
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_ax_spec_detc

    _definition.id                '_pd_instr.divg_ax_spec_detc'
    _alias.definition_id          '_pd_instr_divg_ax_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) between the specimen and the detector.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_ax_spec_detc
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_eq_anal_detc

    _definition.id                '_pd_instr.divg_eq_anal_detc'
    _alias.definition_id          '_pd_instr_divg_eq_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    analyser and the detector. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_eq_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_eq_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_eq_spec_anal

    _definition.id                '_pd_instr.divg_eq_spec_anal'
    _alias.definition_id          '_pd_instr_divg_eq_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    specimen and the analyser. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_eq_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_eq_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.divg_eq_spec_detc

    _definition.id                '_pd_instr.divg_eq_spec_detc'
    _alias.definition_id          '_pd_instr_divg_eq_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    specimen and the detector. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_eq_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_eq_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.monochr_post_spec

    _definition.id                '_pd_instr.monochr_post_spec'
    _alias.definition_id          '_pd_instr_monochr_post_spec'
    _definition.update            2014-10-20
    _description.text
;
    Indicates the method used to obtain monochromatic radiation.
    Use _pd_instr.monochr_pre_spec to describe the primary beam
    monochromator (pre-specimen monochromation). Use
    _pd_instr.monochr_post_spec to specify the
    post-diffraction analyser (post-specimen monochromation).

    When a monochromator crystal is used, the material and the
    indices of the Bragg reflection are specified.

    Note that monochromators may have either 'parallel' or
    'antiparallel' orientation. It is assumed that the
    geometry is parallel unless specified otherwise.
    In a parallel geometry, the position of the monochromator
    allows the incident beam and the final post-specimen
    and post-monochromator beam to be as close to parallel
    as possible. In a parallel geometry, the diffracting
    planes in the specimen and monochromator will be parallel
    when 2θ~monochromator~ is equal to 2θ~specimen~.
    For further discussion see R. Jenkins & R. Snyder (1996).
    Introduction to X-ray Powder Diffraction,
    pp. 164-165. New York: Wiley.
;
    _name.category_id             pd_instr_detector
    _name.object_id               monochr_post_spec
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'Zr filter'
         'Ge 220'
         'none'
         'equatorial mounted graphite (0001)'
         'Si (111), antiparallel'

save_

save_pd_instr.slit_ax_anal_detc

    _definition.id                '_pd_instr.slit_ax_anal_detc'
    _alias.definition_id          '_pd_instr_slit_ax_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the analyser and the detector. Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_ax_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_ax_spec_anal

    _definition.id                '_pd_instr.slit_ax_spec_anal'
    _alias.definition_id          '_pd_instr_slit_ax_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the specimen and the analyser. Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_ax_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_ax_spec_detc

    _definition.id                '_pd_instr.slit_ax_spec_detc'
    _alias.definition_id          '_pd_instr_slit_ax_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the specimen and the detector. Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_ax_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_eq_anal_detc

    _definition.id                '_pd_instr.slit_eq_anal_detc'
    _alias.definition_id          '_pd_instr_slit_eq_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the instrument
    as a slit width (as opposed to a divergence angle). Values are
    the width of the slit (in millimetres) defining collimation
    between the analyser and the detector. Note that *_spec_detc is
    used in place of *_spec_anal and *_anal_detc if there is no
    analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_eq_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_eq_spec_anal

    _definition.id                '_pd_instr.slit_eq_spec_anal'
    _alias.definition_id          '_pd_instr_slit_eq_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the instrument
    as a slit width (as opposed to a divergence angle). Values are
    the width of the slit (in millimetres) defining collimation
    between the specimen and the analyser. Note that *_spec_detc is
    used in place of *_spec_anal and *_anal_detc if there is no
    analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_eq_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.slit_eq_spec_detc

    _definition.id                '_pd_instr.slit_eq_spec_detc'
    _alias.definition_id          '_pd_instr_slit_eq_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the instrument
    as a slit width (as opposed to a divergence angle). Values are
    the width of the slit (in millimetres) defining collimation
    between the specimen and the detector. Note that *_spec_detc is
    used in place of *_spec_anal and *_anal_detc if there is no
    analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_eq_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_instr.soller_ax_anal_detc

    _definition.id                '_pd_instr.soller_ax_anal_detc'
    _alias.definition_id          '_pd_instr_soller_ax_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the analyser
    and the detector. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_ax_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_ax_spec_anal

    _definition.id                '_pd_instr.soller_ax_spec_anal'
    _alias.definition_id          '_pd_instr_soller_ax_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the specimen
    and the analyser. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_ax_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_ax_spec_detc

    _definition.id                '_pd_instr.soller_ax_spec_detc'
    _alias.definition_id          '_pd_instr_soller_ax_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the specimen
    and the detector. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_ax_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_eq_anal_detc

    _definition.id                '_pd_instr.soller_eq_anal_detc'
    _alias.definition_id          '_pd_instr_soller_eq_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the analyser and the
    detector. Note that *_spec_detc is used in place of *_spec_anal
    and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_eq_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_eq_spec_anal

    _definition.id                '_pd_instr.soller_eq_spec_anal'
    _alias.definition_id          '_pd_instr_soller_eq_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the specimen and the
    analyser. Note that *_spec_detc is used in place of *_spec_anal
    and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_eq_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr.soller_eq_spec_detc

    _definition.id                '_pd_instr.soller_eq_spec_detc'
    _alias.definition_id          '_pd_instr_soller_eq_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the specimen and the
    detector in use. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_eq_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_

save_pd_instr_detector.id

    _definition.id                '_pd_instr_detector.id'
    _definition.update            2023-06-09
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which the individual instrument geometry is being
    defined. Where a single detector is used, this may be omitted.
;
    _name.category_id             pd_instr_detector
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_PD_MEAS_INFO_AUTHOR

    _definition.id                PD_MEAS_INFO_AUTHOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-05
    _description.text
;
    This category is deprecated. Please see AUDIT_AUTHOR and AUDIT_AUTHOR_ROLE.

    This section contains information about the person(s)
    who conducted the measurement.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_MEAS_INFO_AUTHOR
    _category_key.name            '_pd_meas_info_author.name'

save_

save_pd_meas_info_author.address

    _definition.id                '_pd_meas_info_author.address'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.address'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_meas_info_author_address'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.address and
    _audit_author_role.role.

    The address of the person who measured the data set. If there
    is more than one person, this will be looped with
    _pd_meas_info_author.name.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               address
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_meas_info_author.email

    _definition.id                '_pd_meas_info_author.email'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.email'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_meas_info_author_email'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.email and
    _audit_author_role.role.

    The e-mail address of the person who measured the data set. If
    there is more than one person, this will be looped with
    _pd_meas_info_author.name.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               email
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_meas_info_author.fax

    _definition.id                '_pd_meas_info_author.fax'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.fax'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_meas_info_author_fax'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.fax and
    _audit_author_role.role.

    The fax number of the person who measured the data set. If
    there is more than one person, this will be looped with
    _pd_meas_info_author.name. The recommended style is
    the international dialing prefix, followed by the area code in
    parentheses, followed by the local number with no spaces.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               fax
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_meas_info_author.name

    _definition.id                '_pd_meas_info_author.name'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.name'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_meas_info_author_name'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.name and
    _audit_author_role.role.

    The name of the person who measured the data set. The family
    name(s), followed by a comma and including any dynastic
    components, precedes the first name(s) or initial(s).
    For more than one person use a loop to specify multiple values.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               name
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_meas_info_author.phone

    _definition.id                '_pd_meas_info_author.phone'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.phone'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_meas_info_author_phone'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.phone and
    _audit_author_role.role.

    The telephone number of the person who measured the data set.
    If there is more than one person, this will be looped with
    _pd_meas_info_author.name. The recommended style is
    the international dialing prefix, followed by the area code in
    parentheses, followed by the local number with no spaces.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               phone
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_MEAS_OVERALL

    _definition.id                PD_MEAS_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains information about the conditions used for
    the measurement of the diffraction data set, prior to processing
    and application of correction terms. While additional
    information may be added to the CIF as data are processed and
    transported between laboratories (possibly with the addition of
    a new _pd_block.id entry), the information in this section of
    the CIF will rarely be changed once data collection is complete.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_MEAS_OVERALL
    _category_key.name            '_pd_meas_overall.diffractogram_id'

save_

save_pd_meas.2theta_fixed

    _definition.id                '_pd_meas.2theta_fixed'
    _alias.definition_id          '_pd_meas_2theta_fixed'
    _definition.update            2022-10-11
    _description.text
;
    The 2θ diffraction angle in degrees for measurements
    in a white-beam fixed-angle experiment. For measurements
    where 2θ is scanned, see _pd_meas.2theta_scan or
    _pd_meas.2theta_range_*.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_fixed
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.2theta_fixed_su

    _definition.id                '_pd_meas.2theta_fixed_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.2theta_fixed.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_fixed_su
    _name.linked_item_id          '_pd_meas.2theta_fixed'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.2theta_range_inc

    _definition.id                '_pd_meas.2theta_range_inc'
    _alias.definition_id          '_pd_meas_2theta_range_inc'
    _definition.update            2022-09-28
    _description.text
;
    2θ diffraction angle increment in degrees used for the
    measurement of intensities. These may be used in place of the
    _pd_meas.2theta_scan values for data sets measured with a
    constant step size.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_range_inc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.2theta_range_max

    _definition.id                '_pd_meas.2theta_range_max'
    _alias.definition_id          '_pd_meas_2theta_range_max'
    _definition.update            2014-06-20
    _description.text
;
    Maximum 2θ diffraction angle in degrees used for the
    measurement of intensities. These may be used in place of the
    _pd_meas.2theta_scan values for data sets measured with a
    constant step size.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_range_max
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.2theta_range_min

    _definition.id                '_pd_meas.2theta_range_min'
    _alias.definition_id          '_pd_meas_2theta_range_min'
    _definition.update            2014-06-20
    _description.text
;
    Minimum 2θ diffraction angle in degrees used for the
    measurement of intensities. These may be used in place of the
    _pd_meas.2theta_scan values for data sets measured with a
    constant step size.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_range_min
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.angle_chi

    _definition.id                '_pd_meas.angle_chi'
    _alias.definition_id          '_pd_meas_angle_chi'
    _definition.update            2022-10-11
    _description.text
;
    The diffractometer angle in degrees for an instrument with an
    Euler circle. The definitions for these angles follow the
    convention of International Tables for X-ray Crystallography
    (1974), Vol. IV, p. 276.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_chi
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.angle_chi_su

    _definition.id                '_pd_meas.angle_chi_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.angle_chi.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_chi_su
    _name.linked_item_id          '_pd_meas.angle_chi'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.angle_omega

    _definition.id                '_pd_meas.angle_omega'
    _alias.definition_id          '_pd_meas_angle_omega'
    _definition.update            2022-10-11
    _description.text
;
    The diffractometer angle in degrees for an instrument with an
    Euler circle. The definitions for these angles follow the
    convention of International Tables for X-ray Crystallography
    (1974), Vol. IV, p. 276.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_omega
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.angle_omega_su

    _definition.id                '_pd_meas.angle_omega_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.angle_omega.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_omega_su
    _name.linked_item_id          '_pd_meas.angle_omega'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.angle_phi

    _definition.id                '_pd_meas.angle_phi'
    _alias.definition_id          '_pd_meas_angle_phi'
    _definition.update            2022-10-11
    _description.text
;
    The diffractometer angle in degrees for an instrument with an
    Euler circle. The definitions for these angles follow the
    convention of International Tables for X-ray Crystallography
    (1974), Vol. IV, p. 276.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_phi
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_

save_pd_meas.angle_phi_su

    _definition.id                '_pd_meas.angle_phi_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.angle_phi.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_phi_su
    _name.linked_item_id          '_pd_meas.angle_phi'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.datetime_initiated

    _definition.id                '_pd_meas.datetime_initiated'
    _alias.definition_id          '_pd_meas_datetime_initiated'
    _definition.update            2022-09-30
    _description.text
;
    The date and time of the data-set measurement.
    Entries should follow the standard RFC 3339 ABNF format
    'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'. Where possible, give
    the time when the measurement was started, rather than
    when it was completed.
;
    _name.category_id             pd_meas_overall
    _name.object_id               datetime_initiated
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                DateTime

    loop_
      _description_example.case
         1990-07-13T14:40:00Z
         2042-12-13T02:37:23Z
         2005-03-03T12:02:09.17+09:30
         2015-10-30T22:45:00-02:00
         1912-02-03T11:47:00Z
         1979-09-01T12:00:00Z

save_

save_pd_meas.number_of_points

    _definition.id                '_pd_meas.number_of_points'
    _alias.definition_id          '_pd_meas_number_of_points'
    _definition.update            2019-09-25
    _description.text
;
    Total number of points in the measured diffractogram.
;
    _name.category_id             pd_meas_overall
    _name.object_id               number_of_points
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            1:
    _units.code                   none

save_

save_pd_meas.rocking_angle

    _definition.id                '_pd_meas.rocking_angle'
    _alias.definition_id          '_pd_meas_rocking_angle'
    _definition.update            2023-07-05
    _description.text
;
    The total angular range, in degrees, through which a specimen is rotated or
    oscillated during a measurement step (see _pd_meas.rocking_axis).

    Where the rocking axis aligns with a measurement axis, and the rotation
    range relates to the point being measured, the total angular range is
    assumed to be centred on the measurement point.
;
    _name.category_id             pd_meas_overall
    _name.object_id               rocking_angle
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:360.0
    _units.code                   degrees

save_

save_pd_meas.rocking_angle_su

    _definition.id                '_pd_meas.rocking_angle_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.rocking_angle.
;
    _name.category_id             pd_meas_overall
    _name.object_id               rocking_angle_su
    _name.linked_item_id          '_pd_meas.rocking_angle'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_meas.rocking_axis

    _definition.id                '_pd_meas.rocking_axis'
    _alias.definition_id          '_pd_meas_rocking_axis'
    _definition.update            2014-06-20
    _description.text
;
    The axis (or axes) used to rotate or rock the
    specimen for better randomization of crystallites
    (see _pd_meas.rocking_angle).
;
    _name.category_id             pd_meas_overall
    _name.object_id               rocking_axis
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         chi
         omega
         phi

save_

save_pd_meas.scan_method

    _definition.id                '_pd_meas.scan_method'
    _alias.definition_id          '_pd_meas_scan_method'
    _definition.update            2014-06-20
    _description.text
;
    Code identifying the method for scanning reciprocal space.
    The designation `fixed' should be used for measurements where
    film, a stationary position-sensitive or area detector
    or other non-moving detection mechanism is used to
    measure diffraction intensities.
;
    _name.category_id             pd_meas_overall
    _name.object_id               scan_method
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         step                     'Step scan.'
         cont                     'Continuous scan.'
         tof                      'Time of flight.'
         disp                     'Energy dispersive.'
         fixed                    'Stationary detector.'

save_

save_pd_meas.special_details

    _definition.id                '_pd_meas.special_details'
    _alias.definition_id          '_pd_meas_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Special details of the diffraction measurement process.
    Include information about source instability, degradation etc.
    However, this item should not be used to record information
    that can be specified in other PD_MEAS entries.
;
    _name.category_id             pd_meas_overall
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_meas.units_of_intensity

    _definition.id                '_pd_meas.units_of_intensity'
    _alias.definition_id          '_pd_meas_units_of_intensity'
    _definition.update            2014-06-20
    _description.text
;
    Units for intensity measurements when _pd_meas.intensity_*
    is used. Note that use of 'counts' or 'counts per second'
    here is strongly discouraged: convert the intensity
    measurements to counts and use _pd_meas.counts_* and
    _pd_meas.step_count_time instead of _pd_meas.intensity_*.
;
    _name.category_id             pd_meas_overall
    _name.object_id               units_of_intensity
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'estimated from strip chart'
         'arbitrary, from film density'
         'counts, with automatic dead-time correction applied'

save_

save_pd_meas_overall.diffractogram_id

    _definition.id                '_pd_meas_overall.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the measurement
    conditions relate.
;
    _name.category_id             pd_meas_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_PD_PEAK

    _definition.id                PD_PEAK
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-10
    _description.text
;
    This section contains peak information extracted from the
    measured or, if present, the processed diffractogram. Each
    peak in this table will have a unique label (see _pd_peak.id).
    The reflections and phases associated with each peak will be
    specified in other sections (see REFLN and PD_PHASE).

    Note that peak positions are customarily determined from the
    processed diffractogram and thus corrections for position
    and intensity will have been previously applied.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PEAK

    loop_
      _category_key.name
         '_pd_peak.diffractogram_id'
         '_pd_peak.id'

save_

save_pd_peak.2theta_centroid

    _definition.id                '_pd_peak.2theta_centroid'
    _alias.definition_id          '_pd_peak_2theta_centroid'
    _definition.update            2022-10-11
    _description.text
;
    Position of the centroid of a peak as a 2θ angle.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_centroid
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:180.0
    _units.code                   degrees

save_

save_pd_peak.2theta_centroid_su

    _definition.id                '_pd_peak.2theta_centroid_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.2theta_centroid.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_centroid_su
    _name.linked_item_id          '_pd_peak.2theta_centroid'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_peak.2theta_maximum

    _definition.id                '_pd_peak.2theta_maximum'
    _alias.definition_id          '_pd_peak_2theta_maximum'
    _definition.update            2022-10-11
    _description.text
;
    Position of the maximum of a peak as a 2θ angle.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_maximum
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:180.0
    _units.code                   degrees

save_

save_pd_peak.2theta_maximum_su

    _definition.id                '_pd_peak.2theta_maximum_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.2theta_maximum.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_maximum_su
    _name.linked_item_id          '_pd_peak.2theta_maximum'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_peak.d_spacing

    _definition.id                '_pd_peak.d_spacing'
    _alias.definition_id          '_pd_peak_d_spacing'
    _definition.update            2022-10-11
    _description.text
;
    Peak position as a d-spacing in angstroms.
;
    _name.category_id             pd_peak
    _name.object_id               d_spacing
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_

save_pd_peak.d_spacing_su

    _definition.id                '_pd_peak.d_spacing_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.d_spacing.
;
    _name.category_id             pd_peak
    _name.object_id               d_spacing_su
    _name.linked_item_id          '_pd_peak.d_spacing'
    _units.code                   angstroms

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_peak.diffractogram_id

    _definition.id                '_pd_peak.diffractogram_id'
    _definition.update            2023-06-10
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the peak information
    relates.
;
    _name.category_id             pd_peak
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_peak.id

    _definition.id                '_pd_peak.id'
    _alias.definition_id          '_pd_peak_id'
    _definition.update            2014-06-20
    _description.text
;
    An arbitrary code is assigned to each peak. Used to link with
    _pd_refln.peak_id so that multiple hkl and/or phase
    identifications can be assigned to a single peak.
    Each peak will have a unique code. In cases
    where two peaks are severely overlapped, it may be
    desirable to list them as a single peak.

    A peak ID must be included for every peak.
;
    _name.category_id             pd_peak
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_peak.intensity

    _definition.id                '_pd_peak.intensity'
    _alias.definition_id          '_pd_peak_intensity'
    _definition.update            2014-06-20
    _description.text
;
    Integrated area for the peak, with the same scaling as
    the _pd_proc.intensity_* values. It is good practice to
    include s.u.'s for these values.
;
    _name.category_id             pd_peak
    _name.object_id               intensity
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_peak.intensity_su

    _definition.id                '_pd_peak.intensity_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_peak.intensity.
;
    _name.category_id             pd_peak
    _name.object_id               intensity_su
    _name.linked_item_id          '_pd_peak.intensity'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_peak.pk_height

    _definition.id                '_pd_peak.pk_height'
    _alias.definition_id          '_pd_peak_pk_height'
    _definition.update            2014-06-20
    _description.text
;
    The maximum intensity of the peak, either extrapolated
    or the highest observed intensity value. The same
    scaling is used for the _pd_proc.intensity_* values.
    It is good practice to include s.u.'s for these values.
;
    _name.category_id             pd_peak
    _name.object_id               pk_height
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_peak.pk_height_su

    _definition.id                '_pd_peak.pk_height_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_peak.pk_height.
;
    _name.category_id             pd_peak
    _name.object_id               pk_height_su
    _name.linked_item_id          '_pd_peak.pk_height'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_peak.wavelength_id

    _definition.id                '_pd_peak.wavelength_id'
    _alias.definition_id          '_pd_peak_wavelength_id'
    _definition.update            2014-06-20
    _description.text
;
    Code identifying the wavelength appropriate for this peak
    from the wavelengths in the _diffrn_radiation_ list.
    (See _diffrn_radiation_wavelength.id.) Most commonly used
    to distinguish Kα~1~ peaks from Kα~2~ or to designate
    where Kα~1~ and Kα~2~ peaks cannot be resolved. For
    complex peak tables with multiple superimposed peaks,
    specify wavelengths in the reflection table using
    _refln.wavelength_id rather than identifying peaks by
    wavelength.
;
    _name.category_id             pd_peak
    _name.object_id               wavelength_id
    _name.linked_item_id          '_diffrn_radiation_wavelength.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_

save_pd_peak.width_2theta

    _definition.id                '_pd_peak.width_2theta'
    _alias.definition_id          '_pd_peak_width_2theta'
    _definition.update            2022-10-11
    _description.text
;
    Peak width as full-width at half-maximum expressed as
    a 2θ value in degrees.
;
    _name.category_id             pd_peak
    _name.object_id               width_2theta
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:180.0
    _units.code                   degrees

save_

save_pd_peak.width_2theta_su

    _definition.id                '_pd_peak.width_2theta_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.width_2theta.
;
    _name.category_id             pd_peak
    _name.object_id               width_2theta_su
    _name.linked_item_id          '_pd_peak.width_2theta'
    _units.code                   degrees

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_peak.width_d_spacing

    _definition.id                '_pd_peak.width_d_spacing'
    _alias.definition_id          '_pd_peak_width_d_spacing'
    _definition.update            2022-10-11
    _description.text
;
    Peak width as full-width at half-maximum expressed as
    a d-spacing in angstroms.
;
    _name.category_id             pd_peak
    _name.object_id               width_d_spacing
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_

save_pd_peak.width_d_spacing_su

    _definition.id                '_pd_peak.width_d_spacing_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.width_d_spacing.
;
    _name.category_id             pd_peak
    _name.object_id               width_d_spacing_su
    _name.linked_item_id          '_pd_peak.width_d_spacing'
    _units.code                   angstroms

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_PEAK_OVERALL

    _definition.id                PD_PEAK_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-06-10
    _description.text
;
    This category describes general aspects of the peak extraction
    process.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PEAK_OVERALL

    loop_
      _category_key.name
         '_pd_peak_overall.diffractogram_id'
         '_pd_peak_overall.id'

save_

save_pd_peak.special_details

    _definition.id                '_pd_peak.special_details'
    _alias.definition_id          '_pd_peak_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Detailed description of any non-routine processing steps
    used for peak determination or other comments
    related to the peak table that cannot be given elsewhere.
;
    _name.category_id             pd_peak_overall
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_peak_overall.diffractogram_id

    _definition.id                '_pd_peak_overall.diffractogram_id'
    _definition.update            2023-06-10
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the overall peak
    information relates.
;
    _name.category_id             pd_peak_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_peak_overall.id

    _definition.id                '_pd_peak_overall.id'
    _definition.update            2023-03-26
    _description.text
;
    An arbitrary code identifying the overall peak description.
;
    _name.category_id             pd_peak_overall
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_PD_PHASE

    _definition.id                PD_PHASE
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-08
    _description.text
;
    This section contains a description of the phases contributing to the powder
    diffraction data set. Note that if multiple-phase Rietveld or other
    structural analysis is performed, the structural results will be placed in
    different data blocks, using CIF entries from the core CIF dictionary.

    The _pd_phase_block.id or _pd_phase.id entry points to the CIF block with
    structural parameters for each crystalline phase.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PHASE
    _category_key.name            '_pd_phase.id'

save_

save_pd_phase.id

    _definition.id                '_pd_phase.id'
    _definition.update            2022-12-03
    _description.text
;
    Arbitrary label uniquely identifying a phase.
;
    _name.category_id             pd_phase
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_phase.name

    _definition.id                '_pd_phase.name'
    _alias.definition_id          '_pd_phase_name'
    _definition.update            2023-01-18
    _description.text
;
    The name of the phase. It may be designated as unknown, or by a mineral
    name, structure type, chemical formula, or other identifier.
;
    _name.category_id             pd_phase
    _name.object_id               name
    _type.purpose                 Describe
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'NIST 640e Silicon standard'
         'Al2O3'
         'malachite'
         'Calcium sulphate hemihydrate. ACME Chemicals, batch #12090.'
         'Olivine#Mg2SiO4'

save_

save_PD_PHASE_BLOCK

    _definition.id                PD_PHASE_BLOCK
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-12-03
    _description.text
;
    A table of phases relevant to the current data
    block. Each phase is identified by the block identifier
    of the data block containing the phase information,
    and the _pd_phase.id of the phase contained within
    that block.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PHASE_BLOCK
    _category_key.name            '_pd_phase_block.id'

save_

save_pd_phase_block.id

    _definition.id                '_pd_phase_block.id'
    _alias.definition_id          '_pd_phase_block_id'
    _definition.update            2023-01-09
    _description.text
;
    A block ID code identifying a block containing phase information.
;
    _name.category_id             pd_phase_block
    _name.object_id               id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_PD_PHASE_MASS

    _definition.id                PD_PHASE_MASS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-12-03
    _description.text
;
    This category describes the percent composition by mass of
    phases in a specimen. Values are derived from modelling a
    particular diffraction measurement on a specimen and should
    not be used where the mass composition has been determined
    by other means.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PHASE_MASS

    loop_
      _category_key.name
         '_pd_phase_mass.diffractogram_id'
         '_pd_phase_mass.phase_id'

    loop_
      _description_example.case
      _description_example.detail
;
         _audit.schema         Custom

         loop_
         _pd_phase_mass.diffractogram_id
         _pd_phase_mass.phase_id
         _pd_phase_mass.percent
         _pd_phase_mass.percent_su
         A_DIFFRACTOGRAM   PHASE_1   45.45   0.42
         A_DIFFRACTOGRAM   PHASE_2   37.42   0.63
         A_DIFFRACTOGRAM   PHASE_3   17.13   0.53
;
;
         Tabulation of quantitative phase analysis data. The phase masses,
         expressed as percentages of the entire specimen are given, along with
         their associated standard uncertainties. The values are associated with
         one diffractogram and three phases.

         Blocks containing information about more than one phase must set a
         non-default value for _audit.schema.
;

;
         _audit.schema            Custom

         loop_
         _pd_phase_mass.phase_id
         _pd_phase_mass.percent
         _pd_phase_mass.percent_su
         PHASE_1   45.45   0.42
         PHASE_2   37.42   0.63
         PHASE_3   17.13   0.53
;
;
         Tabulation of quantitative phase analysis data. The phase masses,
         expressed as percentages of the entire specimen are given, along with
         their associated standard uncertainties. The values are associated with
         three phases.

         The method of presentation given here would be associated with being
         present in a block which already contains a _pd_diffractogram.id
         data item; the value of _pd_phase_mass.diffractogram_id is linked to
         that value.

         When information about more than one phase is contained in a single
         data block, _audit.schema should have a non-default value.
;

save_

save_pd_phase_mass.diffractogram_id

    _definition.id                '_pd_phase_mass.diffractogram_id'
    _definition.update            2022-12-03
    _description.text
;
    A diffractogram id to which the phase mass percent value
    relates.
;
    _name.category_id             pd_phase_mass
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_phase_mass.percent

    _definition.id                '_pd_phase_mass.percent'
    _alias.definition_id          '_pd_phase_mass_%'
    _definition.update            2023-01-23
    _description.text
;
    Total mass of the phase expressed as a percentage of the total
    mass of the specimen.

    If _pd_qpa_internal_std.mass_percent or _pd_qpa_external_std.k_factor
    is present, the values given are assumed to be in absolute terms.

    The value of the mass percent given to the internal standard
    represents the total crystalline contribution of that standard.
    That is, if 1 g of a 90% crystalline internal standard is added
    to 3 g of sample, the value of _pd_phase_mass.percent for the
    standard is 22.5%.
;
    _name.category_id             pd_phase_mass
    _name.object_id               percent
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:100.0
    _units.code                   none

save_

save_pd_phase_mass.percent_su

    _definition.id                '_pd_phase_mass.percent_su'
    _definition.update            2022-12-03
    _description.text
;
    Standard uncertainty of _pd_phase_mass.percent.
;
    _name.category_id             pd_phase_mass
    _name.object_id               percent_su
    _name.linked_item_id          '_pd_phase_mass.percent'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_phase_mass.phase_id

    _definition.id                '_pd_phase_mass.phase_id'
    _definition.update            2022-12-03
    _description.text
;
    The phase (see _pd_phase.id) to which the percent mass relates.
;
    _name.category_id             pd_phase_mass
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_PD_PREF_ORIENT

    _definition.id                PD_PREF_ORIENT
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains a description of preferred-orientation
    corrections applied to a phase when modelling its contribution
    to a histogram.

    March-Dollase and spherical harmonics corrections can be given explicitly.
    For other methods, use the _pd_pref_orient.special_details.

    See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 and
    Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for
    further information.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PREF_ORIENT

    loop_
      _category_key.name
         '_pd_pref_orient.diffractogram_id'
         '_pd_pref_orient.phase_id'

save_

save_pd_pref_orient.diffractogram_id

    _definition.id                '_pd_pref_orient.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the preferred-
    orientation correction relates.
;
    _name.category_id             pd_pref_orient
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient.phase_id

    _definition.id                '_pd_pref_orient.phase_id'
    _definition.update            2023-01-12
    _description.text
;
    The phase (see _pd_phase.id) to which the preferred-orientation
    correction relates.
;
    _name.category_id             pd_pref_orient
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient.special_details

    _definition.id                '_pd_pref_orient.special_details'
    _definition.update            2023-01-06
    _description.text
;
    Description of the preferred-orientation correction if
    such a correction is used, and it cannot be described
    as a March-Dollase or spherical harmonics correction.

    or

    Additional information relevant to non-routine steps
    used in the application of a preferred-orientation model
    that cannot be specified elsewhere.

    If the correction can be described as a March-Dollase
    or spherical harmonics correction, use
    _pd_pref_orient_March_Dollase.* or
    _pd_pref_orient_spherical_harmonics.*, as
    appropriate.

    Omitting _pd_pref_orient* implies that no preferred-
    orientation correction has been used. If a non-standard
    function form is used, it is recommended that the actual
    equation in TeX, or a programming language, is used to
    specify the function as well as a giving a description.
    Include the value(s) used for the correction with s.u.'s.
;
    _name.category_id             pd_pref_orient
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_PREF_ORIENT_MARCH_DOLLASE

    _definition.id                PD_PREF_ORIENT_MARCH_DOLLASE
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-06
    _description.text
;
    This section contains a description of March-Dollase
    preferred-orientation corrections applied to a phase
    when modelling its contribution to a histogram.

    For spherical harmonics corrections, see
    PD_PREF_ORIENT_SPHERICAL_HARMONICS. For other methods,
    use _pd_pref_orient.special_details.

    See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 for
    further information.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PREF_ORIENT_MARCH_DOLLASE

    loop_
      _category_key.name
         '_pd_pref_orient_March_Dollase.diffractogram_id'
         '_pd_pref_orient_March_Dollase.id'
         '_pd_pref_orient_March_Dollase.phase_id'

    loop_
      _description_example.case
      _description_example.detail
;
         _audit.schema                Custom

         loop_
         _pd_pref_orient_March_Dollase.id
         _pd_pref_orient_March_Dollase.diffractogram_id
         _pd_pref_orient_March_Dollase.phase_id
         _pd_pref_orient_March_Dollase.hkl
         _pd_pref_orient_March_Dollase.fract
         _pd_pref_orient_March_Dollase.fract_su
         1   DIFFPAT_1   PHASE_1   [1 0 4]   0.79   0.12
         2   DIFFPAT_1   PHASE_2   [0 0 1]   0.66   0.15
;
;
         Showing a fully qualified reporting of the preferred-orientation
         corrections for a phase with a _pd_phase.id of 'PHASE_1' a phase
         with a _pd_phase.id of 'PHASE_2', both belonging to a diffractogram
         with a _pd_diffractogram.id of 'DIFFPAT_1.

         The first phase has the preferred-orientation direction of 104, with a
         March r parameter value of 0.79 with a standard uncertainty of 0.12.

         The second phase has the preferred-orientation direction of 001, with a
         March r parameter value of 0.66 with a standard uncertainty of 0.15.

         As information about more than one phase is present in the data block
         _audit.schema takes a non-default value.
;
;
         _pd_diffractogram.id   DIFFPAT_A
         _pd_phase.id           PHASE_A

         loop_
         _pd_pref_orient_March_Dollase.id
         _pd_pref_orient_March_Dollase.index_h
         _pd_pref_orient_March_Dollase.index_k
         _pd_pref_orient_March_Dollase.index_l
         _pd_pref_orient_March_Dollase.fract
         _pd_pref_orient_March_Dollase.r
         a   1 0 0   0.63   0.79
         b   0 1 0   0.37   0.66
;
;
         Reporting of the preferred-orientation corrections for a phase with the
         _pd_phase.id of 'PHASE_A' for diffractogram DIFFPAT_A.

         There are two preferred-orientation corrections being applied to the
         same phase. The first is in the 100 direction, with a March r parameter
         value of 0.79. This individual correction contributes 63% to the total
         correction. The second is in the 010 direction, with a March r
         parameter value of 0.66. This individual correction contributes 37% to
         the total correction.
;

save_

save_pd_pref_orient_march_dollase.diffractogram_block_id

    _definition.id
        '_pd_pref_orient_March_Dollase.diffractogram_block_id'
    _definition.update            2023-01-09
    _description.text
;
    A block ID code identifying the diffractogram to
    which the preferred-orientation correction applies.
    The data block containing the diffraction pattern
    for this phase will be identified with a _pd_block.id
    code matching the code in
    _pd_pref_orient_March_Dollase.diffractogram_block_id.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               diffractogram_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_march_dollase.diffractogram_id

    _definition.id
        '_pd_pref_orient_March_Dollase.diffractogram_id'
    _definition.update            2023-01-06
    _description.text
;
    A diffractogram id to which the preferred-orientation correction
    relates.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_march_dollase.fract

    _definition.id                '_pd_pref_orient_March_Dollase.fract'
    _definition.update            2023-01-06
    _description.text
;
    In the case of multiple March-Dollase preferred-orientation
    directions for a single phase, this denotes the fractional
    amount of preferred orientation in each direction.

    The sum of all values for a given phase and diffractogram
    should be 1.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               fract
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_pref_orient_march_dollase.fract_su

    _definition.id                '_pd_pref_orient_March_Dollase.fract_su'
    _definition.update            2022-11-17
    _description.text
;
    Standard uncertainty of _pd_pref_orient_March_Dollase.fract.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               fract_su
    _name.linked_item_id          '_pd_pref_orient_March_Dollase.fract'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_pref_orient_march_dollase.geom

    _definition.id                '_pd_pref_orient_March_Dollase.geom'
    _definition.update            2023-01-06
    _description.text
;
    Code identifying the geometry of the preferred-orientation
    correction, as distinct from the geometry of data collection.

    The functional form of the March-Dollase correction depends
    on whether the data were collected in symmetric or asymmetric
    reflection or transmission, or capillary geometries. See
    Section 3, Rowles & Buckley (2017) J. Appl. Cryst. (2017).
    50, 240-251, for further discussion.

    In most Rietveld software, 'symmetric reflection' is the
    default implementation.

;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               geom
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         srefln                   'Symmetric reflection.'
         arefln                   'Asymmetric reflection.'
         strans                   'Symmetric transmission.'
         atrans                   'Asymmetric transmission.'
         cap                      'Capillary (Debye-Scherrer).'
    _enumeration.default          srefln

save_

save_pd_pref_orient_march_dollase.hkl

    _definition.id                '_pd_pref_orient_March_Dollase.hkl'
    _definition.update            2023-01-06
    _description.text
;
    Miller indices of the March-Dollase preferred-orientation
    direction.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               hkl
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Matrix
    _type.dimension               '[3]'
    _type.contents                Integer
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    With po as pd_pref_orient_March_Dollase

           po.hkl =  [po.index_h,
                      po.index_k,
                      po.index_l]
;

save_

save_pd_pref_orient_march_dollase.id

    _definition.id                '_pd_pref_orient_March_Dollase.id'
    _definition.update            2023-01-06
    _description.text
;
    A code to uniquely identify each March-Dollase
    preferred-orientation correction.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text
    _enumeration.default          .

save_

save_pd_pref_orient_march_dollase.index_h

    _definition.id                '_pd_pref_orient_March_Dollase.index_h'
    _definition.update            2023-01-06
    _description.text
;
    The h Miller index of the March-Dollase preferred-orientation
    direction.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               index_h
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _units.code                   none

save_

save_pd_pref_orient_march_dollase.index_k

    _definition.id                '_pd_pref_orient_March_Dollase.index_k'
    _definition.update            2023-01-06
    _description.text
;
    The k Miller index of the March-Dollase preferred-orientation
    direction.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               index_k
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _units.code                   none

save_

save_pd_pref_orient_march_dollase.index_l

    _definition.id                '_pd_pref_orient_March_Dollase.index_l'
    _definition.update            2023-01-06
    _description.text
;
    The l Miller index of the March-Dollase preferred-orientation
    direction.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               index_l
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _units.code                   none

save_

save_pd_pref_orient_march_dollase.phase_block_id

    _definition.id                '_pd_pref_orient_March_Dollase.phase_block_id'
    _definition.update            2023-01-09
    _description.text
;
    A code identifying the phase to which the
    preferred-orientation correction applies. The data
    block containing the crystallographic information
    for this phase will be identified with the corresponding
    _pd_block.id code.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               phase_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_march_dollase.phase_id

    _definition.id                '_pd_pref_orient_March_Dollase.phase_id'
    _definition.update            2023-01-06
    _description.text
;
    A phase id to which the preferred-orientation correction
    relates.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_march_dollase.r

    _definition.id                '_pd_pref_orient_March_Dollase.r'
    _definition.update            2022-11-17
    _description.text
;
    March distribution parameter describing the degree of
    preferred-orientation in a given phase and diffractogram.
    In general, a value of 1 describes an unoriented phase.
    r in the range (1, ∞) describes orientation of disk-like
    particles, and r in the range (0,1) describes orientation
    of needle-like particles.

    The direction of the correction must also be given using
    _pd_pref_orient_March_Dollase.index_h, _k, and _l. If
    more than one orientation direction is used, the fractional
    contribution of each direction must be specified with
    _pd_pref_orient_March_Dollase.fract.

    Omitting _pd_pref_orient.* implies that no preferred-
    orientation correction has been used.

    See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 for
    further information.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               r
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_pref_orient_march_dollase.r_su

    _definition.id                '_pd_pref_orient_March_Dollase.r_su'
    _definition.update            2022-11-17
    _description.text
;
    Standard uncertainty of _pd_pref_orient_March_Dollase.r.
;
    _name.category_id             pd_pref_orient_March_Dollase
    _name.object_id               r_su
    _name.linked_item_id          '_pd_pref_orient_March_Dollase.r'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_PREF_ORIENT_SPHERICAL_HARMONICS

    _definition.id                PD_PREF_ORIENT_SPHERICAL_HARMONICS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-06
    _description.text
;
    This section contains a description of spherical
    harmonics preferred-orientation corrections applied
    to a phase when modelling its contribution to a
    histogram.

    For March-Dollase corrections, see
    PD_PREF_ORIENT_MARCH_DOLLASE. For other methods,
    use _pd_pref_orient.special_details.

    See Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for
    further information.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PREF_ORIENT_SPHERICAL_HARMONICS

    loop_
      _category_key.name
         '_pd_pref_orient_spherical_harmonics.diffractogram_id'
         '_pd_pref_orient_spherical_harmonics.id'
         '_pd_pref_orient_spherical_harmonics.phase_id'

    loop_
      _description_example.case
      _description_example.detail
;
         _audit.schema          Custom

         loop_
         _pd_pref_orient_spherical_harmonics.id
         _pd_pref_orient_spherical_harmonics.phase_id
         _pd_pref_orient_spherical_harmonics.diffractogram_id
         _pd_pref_orient_spherical_harmonics.y_ij
         _pd_pref_orient_spherical_harmonics.c_ij
         _pd_pref_orient_spherical_harmonics.c_ij_su
         a   PHASE_A DIFFPAT_A   [0 0]   1.0     .
         b   PHASE_A DIFFPAT_A   [2 0]   1.538   0.013
         c   PHASE_B DIFFPAT_A   [0 0]   1.0     .
         d   PHASE_B DIFFPAT_A   [4 1]  -0.066   0.010
         e   PHASE_A DIFFPAT_B   [0 0]   1.0     .
         f   PHASE_A DIFFPAT_B   [2 0]   1.630   0.014
;
;
         Showing a fully qualified reporting of the preferred-orientation
         corrections for phases with the _pd_phase.id of 'PHASE_A' and 'PHASE_B'
         present in the diffractograms with the _pd_diffractogram.id of
         'DIFFPAT_A' and 'DIFFPAT_B'.

         In diffractogram 'DIFFPAT_A', both 'PHASE_A' and 'PHASE_B' have
         corrections applied, with the non-(0,0) order/term pairs taking the
         values (2,0) and (4,1), with coefficients of 1.538(13) and -0.066(10),
         respectively.

         In diffractogram 'DIFFPAT_B', only 'PHASE_A' has corrections applied,
         with the non-(0,0) order/term pair taking the value (2,0), with a
         coefficient of 1.630(14).

         As information for more than one phase is contained in the data block,
         _audit.schema has non-default value 'Custom'.
;
;
         _pd_phase.id   PHASE_A

         loop_
         _pd_pref_orient_spherical_harmonics.id
         _pd_pref_orient_spherical_harmonics.diffractogram_id
         _pd_pref_orient_spherical_harmonics.y_i
         _pd_pref_orient_spherical_harmonics.y_j
         _pd_pref_orient_spherical_harmonics.c_ij
         _pd_pref_orient_spherical_harmonics.c_ij_su
         a   DIFFPAT_A   0   0   1.0     .
         b   DIFFPAT_A   2   0   1.538   0.013
         c   DIFFPAT_A   4   0   0.913   0.016
         d   DIFFPAT_A   4  -3  -0.166   0.010
         1   DIFFPAT_B   0   0   1.0     .
         2   DIFFPAT_B   2   0   1.630   0.014
;
;
         Reporting of the preferred-orientation corrections for a phase with the
         _pd_phase.id of 'PHASE_A'.

         This table is reporting preferred-orientation values pertinent to this
         phase, as seen in two diffractograms: 'DIFFPAT_A' and 'DIFFPAT_B'.
         There are four corrections applied in 'DIFFPAT_A' corresponding to
         order/term pairs of (0,0), (2,0), (4,0), and (4, -3), and their
         magnitudes and standard uncertainties are 1.0, 1.538(13), 0.913(16),
         and -0.166(10), respectively. There are two corrections applied in
         'DIFFPAT_B' corresponding to order/term pairs of (0,0) and (2,0), and
         their magnitudes and standard uncertainties are 1.0 and 1.630(14),
         respectively.
;

save_

save_pd_pref_orient_spherical_harmonics.c_ij

    _definition.id                '_pd_pref_orient_spherical_harmonics.c_ij'
    _definition.update            2022-11-17
    _description.text
;
    The value of the coefficient scaling the spherical
    harmonic, ij, as given by _pd_pref_orient_spherical_harmonics.y_ij.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               c_ij
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_pref_orient_spherical_harmonics.c_ij_su

    _definition.id                '_pd_pref_orient_spherical_harmonics.c_ij_su'
    _definition.update            2022-11-17
    _description.text
;
    Standard uncertainty of _pd_pref_orient_spherical_harmonics.c_ij.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               c_ij_su
    _name.linked_item_id          '_pd_pref_orient_spherical_harmonics.c_ij'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_pref_orient_spherical_harmonics.diffractogram_block_id

    _definition.id
        '_pd_pref_orient_spherical_harmonics.diffractogram_block_id'
    _definition.update            2023-01-09
    _description.text
;
    A block ID code identifying the diffractogram to
    which the preferred-orientation correction applies.
    The data block containing the diffraction pattern
    for this phase will be identified with a _pd_block.id
    code matching the code in
    _pd_pref_orient_spherical_harmonics.diffractogram_block_id.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               diffractogram_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_spherical_harmonics.diffractogram_id

    _definition.id
        '_pd_pref_orient_spherical_harmonics.diffractogram_id'
    _definition.update            2023-01-06
    _description.text
;
    A diffractogram id to which the preferred-orientation correction
    relates.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_spherical_harmonics.geom

    _definition.id                '_pd_pref_orient_spherical_harmonics.geom'
    _definition.update            2023-01-06
    _description.text
;
    Code identifying the geometry of the preferred-orientation
    correction, as distinct from the geometry of data collection.

    The functional form of the spherical harmonics correction depends
    on whether the data were collected in symmetric or asymmetric
    reflection or transmission, or capillary geometries. See
    Section 3, Rowles & Buckley (2017) J. Appl. Cryst. (2017).
    50, 240-251, for further discussion.

    In most Rietveld software, 'symmetric reflection' is the
    default implementation.

;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               geom
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         srefln                   'Symmetric reflection.'
         arefln                   'Asymmetric reflection.'
         strans                   'Symmetric transmission.'
         atrans                   'Asymmetric transmission.'
         cap                      'Capillary (Debye-Scherrer).'
    _enumeration.default          srefln

save_

save_pd_pref_orient_spherical_harmonics.id

    _definition.id                '_pd_pref_orient_spherical_harmonics.id'
    _definition.update            2022-11-17
    _description.text
;
    A code to uniquely identify each spherical harmonic
    preferred-orientation correction.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _enumeration.default          .

save_

save_pd_pref_orient_spherical_harmonics.phase_block_id

    _definition.id
        '_pd_pref_orient_spherical_harmonics.phase_block_id'
    _definition.update            2023-01-09
    _description.text
;
    A code identifying the phase to which the
    preferred-orientation correction applies. The data
    block containing the crystallographic information
    for this phase will be identified with the corresponding
    _pd_block.id code.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               phase_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_spherical_harmonics.phase_id

    _definition.id                '_pd_pref_orient_spherical_harmonics.phase_id'
    _definition.update            2023-01-06
    _description.text
;
    A phase id to which the preferred-orientation correction
    relates.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_pref_orient_spherical_harmonics.texture_index

    _definition.id
        '_pd_pref_orient_spherical_harmonics.texture_index'
    _definition.update            2023-01-06
    _description.text
;
    The texture index, as described by equation 4.212
    in Bunge, as T = sum_{i,j} [c_{i,j)^2 / (2i+1)].

    It gives the value [1, ∞), where 1 is a random powder
    and ∞ is an ideal single crystal.

    Bunge, H.J., (2015) "Texture Analysis in Materials Science:
    Mathematical Methods", Helga and Hans-Peter Bunge,
    Wolfratshausen.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               texture_index
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            1.0:
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    t = 0.0

    Loop po as pd_pref_orient_spherical_harmonics  {
        t += po.c_ij ** 2 / (2 * po.y_i + 1)
    }
    _pd_pref_orient_spherical_harmonics.texture_index = t

;

save_

save_pd_pref_orient_spherical_harmonics.texture_index_su

    _definition.id
        '_pd_pref_orient_spherical_harmonics.texture_index_su'
    _definition.update            2022-11-17
    _description.text
;
    Standard uncertainty of _pd_pref_orient_spherical_harmonics.texture_index.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               texture_index_su
    _name.linked_item_id
        '_pd_pref_orient_spherical_harmonics.texture_index'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_pref_orient_spherical_harmonics.y_i

    _definition.id                '_pd_pref_orient_spherical_harmonics.y_i'
    _definition.update            2022-11-17
    _description.text
;
    The order of the spherical harmonics preferred-orientation
    correction. Valid values are positive, even integers.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               y_i
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_

save_pd_pref_orient_spherical_harmonics.y_ij

    _definition.id                '_pd_pref_orient_spherical_harmonics.y_ij'
    _definition.update            2023-06-13
    _description.text
;
    The order (i) and term (j) of the spherical harmonic
    preferred-orientation correction. Spherical
    harmonics are functions that obey the point-symmetry
    operations of the phase, and can be used to model
    deviations in peak intensity due to preferred-orientation
    or texture.

    In the application of spherical harmonics corrections,
    valid orders are positive, even integers, and possible
    terms are in the range -i:i. Valid terms are restricted
    by space-group symmetry. The parity of the term is given
    by its sign; odd parity is negative, even is positive.

    Omitting _pd_pref_orient.* implies that no preferred-
    orientation correction has been used.

    See Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for
    further information.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               y_ij
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               List
    _type.dimension               '[2]'
    _type.contents                Integer
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    With po as pd_pref_orient_spherical_harmonics

      po.y_ij = [po.y_i, po.y_j]
;

save_

save_pd_pref_orient_spherical_harmonics.y_j

    _definition.id                '_pd_pref_orient_spherical_harmonics.y_j'
    _definition.update            2023-01-06
    _description.text
;
    The term (j) of the given order (i) of the spherical harmonics
    preferred-orientation correction. The parity of the term
    is given by its sign; odd parity is negative, even is positive.

    In general, possible values are in the range -i:i. Valid values
    are dependent on the space-group of the phase.
;
    _name.category_id             pd_pref_orient_spherical_harmonics
    _name.object_id               y_j
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _units.code                   none
    _method.purpose               Definition
    _method.expression
;
     With po as pd_pref_orient_spherical_harmonics

    _enumeration.range = -po.y_i:po.y_i
;

save_

save_PD_PREP

    _definition.id                PD_PREP
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-06-04
    _description.text
;
    This section contains descriptive information about how the sample, from
    which the specimen was created, was prepared.

    The 'specimen' is the artefact placed into the beam. The specimen is made
    from the 'sample'. Information about the sample is specified in PD_PREP.

    'Specimen', 'sample', and 'material' have specific meanings, and sometimes
    cannot be specifically deliniated. The 'specimen' is the artefact placed
    into the beam from which the diffraction measurement is taken, and is
    described in PD_SPEC. The specimen is made from the 'sample', which can have
    information specified in PD_PREP. The sample is drawn from a 'material',
    which may exist in an actual or idealised sense, which can have information
    specified in PD_CHAR. For example: the material might be BaTiO3, the
    sample might be a specific batch from a specific manufacturer, and the
    specimen is the material taken from the bottle and placed in the instrument.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PREP

    loop_
      _category_key.name
         '_pd_prep.char_id'
         '_pd_prep.id'

save_

save_pd_prep.char_id

    _definition.id                '_pd_prep.char_id'
    _definition.update            2023-06-04
    _description.text
;
    The identifier for the material from which this sample was prepared
;
    _name.category_id             pd_prep
    _name.object_id               char_id
    _name.linked_item_id          '_pd_char.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_prep.conditions

    _definition.id                '_pd_prep.conditions'
    _alias.definition_id          '_pd_prep_conditions'
    _definition.update            2023-01-22
    _description.text
;
    A description of how the sample was prepared
    (reaction conditions etc.)
;
    _name.category_id             pd_prep
    _name.object_id               conditions
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_prep.cool_rate

    _definition.id                '_pd_prep.cool_rate'
    _alias.definition_id          '_pd_prep_cool_rate'
    _definition.update            2022-10-11
    _description.text
;
    Cooling rate in kelvins per minute for samples prepared
    at high temperatures. If the cooling rate is not linear
    or is unknown (e.g. quenched samples), it should be
    described in _pd_prep.conditions instead.
;
    _name.category_id             pd_prep
    _name.object_id               cool_rate
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   kelvins_per_minute

save_

save_pd_prep.cool_rate_su

    _definition.id                '_pd_prep.cool_rate_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_prep.cool_rate.
;
    _name.category_id             pd_prep
    _name.object_id               cool_rate_su
    _name.linked_item_id          '_pd_prep.cool_rate'
    _units.code                   kelvins_per_minute

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_prep.id

    _definition.id                '_pd_prep.id'
    _definition.update            2023-06-04
    _description.text
;
    Arbitrary label identifying a sample.
;
    _name.category_id             pd_prep
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_prep.pressure

    _definition.id                '_pd_prep.pressure'
    _alias.definition_id          '_pd_prep_pressure'
    _definition.update            2022-10-11
    _description.text
;
    Preparation pressure of the sample in kilopascals. This
    is particularly important for materials which are metastable
    at the measurement pressure, _diffrn_ambient_pressure.
;
    _name.category_id             pd_prep
    _name.object_id               pressure
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   kilopascals

save_

save_pd_prep.pressure_su

    _definition.id                '_pd_prep.pressure_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_prep.pressure.
;
    _name.category_id             pd_prep
    _name.object_id               pressure_su
    _name.linked_item_id          '_pd_prep.pressure'
    _units.code                   kilopascals

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_prep.special_details

    _definition.id                '_pd_prep.special_details'
    _definition.update            2023-06-04
    _description.text
;
    Descriptive information about the sample that cannot be included in other
    data items.
;
    _name.category_id             pd_prep
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_prep.temperature

    _definition.id                '_pd_prep.temperature'
    _alias.definition_id          '_pd_prep_temperature'
    _definition.update            2022-10-11
    _description.text
;
    Preparation temperature of the sample in kelvins. This is
    particularly important for materials which are metastable
    at the measurement temperature, _diffrn.ambient_temperature.
;
    _name.category_id             pd_prep
    _name.object_id               temperature
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   kelvins

save_

save_pd_prep.temperature_su

    _definition.id                '_pd_prep.temperature_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_prep.temperature.
;
    _name.category_id             pd_prep
    _name.object_id               temperature_su
    _name.linked_item_id          '_pd_prep.temperature'
    _units.code                   kelvins

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_PROC_INFO_AUTHOR

    _definition.id                PD_PROC_INFO_AUTHOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-06-05
    _description.text
;
    This category is deprecated. Please see AUDIT_AUTHOR and AUDIT_AUTHOR_ROLE.

    This section contains information about the person(s)
    who processed the data.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PROC_INFO_AUTHOR
    _category_key.name            '_pd_proc_info_author.name'

save_

save_pd_proc_info_author.address

    _definition.id                '_pd_proc_info_author.address'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.address'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_proc_info_author_address'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.address and
    _audit_author_role.role.

    The address of the person who processed the data.
    If there is more than one person, this will be looped with
    _pd_proc_info_author.name.
;
    _name.category_id             pd_proc_info_author
    _name.object_id               address
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_info_author.email

    _definition.id                '_pd_proc_info_author.email'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.email'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_proc_info_author_email'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.email and
    _audit_author_role.role.

    The e-mail address of the person who processed the
    data. If there is more than one person, this will be looped
    with _pd_proc_info_author.name.
;
    _name.category_id             pd_proc_info_author
    _name.object_id               email
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_info_author.fax

    _definition.id                '_pd_proc_info_author.fax'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.fax'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_proc_info_author_fax'
    _definition.update            2023-05-06
    _description.text
;
    This item is deprecated. Please see _audit_author.fax and
    _audit_author_role.role.

    The fax number of the person who processed the data.
    If there is more than one person, this will be looped with
    _pd_proc_info_author.name. The recommended style is
    the international dialing prefix, followed by the area code in
    parentheses, followed by the local number with no spaces.
;
    _name.category_id             pd_proc_info_author
    _name.object_id               fax
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_info_author.name

    _definition.id                '_pd_proc_info_author.name'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.name'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_proc_info_author_name'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.name and
    _audit_author_role.role.

    The name of the person who processed the data, if different
    from the person(s) who measured the data set. The family
    name(s), followed by a comma and including any dynastic
    components, precedes the first name(s) or initial(s). For
    more than one person use a loop to specify multiple values.
;
    _name.category_id             pd_proc_info_author
    _name.object_id               name
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_info_author.phone

    _definition.id                '_pd_proc_info_author.phone'

    loop_
      _definition_replaced.id
      _definition_replaced.by
         1                        '_audit_author.phone'
         2                        '_audit_author_role.role'

    _alias.definition_id          '_pd_proc_info_author_phone'
    _definition.update            2023-06-05
    _description.text
;
    This item is deprecated. Please see _audit_author.phone and
    _audit_author_role.role.

    The telephone number of the person who processed the data.
    If there is more than one person, this will be looped
    with _pd_proc_info_author.name. The recommended style is
    the international dialing prefix, followed by the area code in
    parentheses, followed by the local number with no spaces.
;
    _name.category_id             pd_proc_info_author
    _name.object_id               phone
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_PROC_LS

    _definition.id                PD_PROC_LS
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2014-06-20
    _description.text
;
    This section is used to define parameters relevant to a
    least-squares fit to a powder diffractogram, using a Rietveld
    or other full-profile (e.g. Pawley or Le Bail methods) fit.

    Note that values in this section refer to full-pattern fitting.
    Use the appropriate items for single-crystal analyses from the
    core CIF dictionary for structure refinements using diffraction
    intensities estimated from a powder diffractogram by
    pattern-decomposition methods. Also note that many entries in
    the core _refine_ls_ entries may also be useful (for example
    _refine_ls_shift/su_*).
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PROC_LS
    _category_key.name            '_pd_proc_ls.diffractogram_id'

save_

save_pd_proc_ls.background_function

    _definition.id                '_pd_proc_ls.background_function'
    _alias.definition_id          '_pd_proc_ls_background_function'
    _definition.update            2014-06-20
    _description.text
;
    Description of the background treatment mechanism used to
    fit the data set.

    For refinements where the background is computed as a
    function that is fitted to minimize the difference between
    the observed and calculated patterns, it is
    recommended that in addition to a description of the
    function (e.g. Chebychev polynomial), the actual equation(s)
    used are included in TeX, or a programming language such
    as Fortran or C. Include also the values used for the
    coefficients used in the background function with their
    s.u.'s. The background values for each data point
    computed from the function should be specified in
    _pd_proc.intensity_bkg_calc.

    If background correction is performed using extrapolation
    from a set of points at fixed locations, these points
    should be defined using _pd_proc.intensity_bkg_fix, and
    _pd_proc_ls.background_function should indicate the
    extrapolation method (linear extrapolation, spline etc.).
    _pd_proc_ls.background_function should also indicate how the
    points were determined (automatically, by visual estimation
    etc.) and whether the values were refined to improve the
    agreement. The extrapolated background intensity value for
    each data point should be specified in
    _pd_proc.intensity_bkg_calc.
;
    _name.category_id             pd_proc_ls
    _name.object_id               background_function
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_ls.diffractogram_id

    _definition.id                '_pd_proc_ls.diffractogram_id'
    _definition.update            2023-03-26
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the least squares
    information relates.
;
    _name.category_id             pd_proc_ls
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_ls.peak_cutoff

    _definition.id                '_pd_proc_ls.peak_cutoff'
    _alias.definition_id          '_pd_proc_ls_peak_cutoff'
    _definition.update            2014-06-20
    _description.text
;
    Describes where peak-intensity computation is
    discontinued as a fraction of the intensity of the
    peak at maximum. Thus for a value of 0.005, the
    tails of a diffraction peak are neglected
    after the intensity has dropped below 0.5% of the
    diffraction intensity at the maximum.
;
    _name.category_id             pd_proc_ls
    _name.object_id               peak_cutoff
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_ls.pref_orient_corr

    _definition.id                '_pd_proc_ls.pref_orient_corr'
    _definition_replaced.id       1
    _definition_replaced.by       '_pd_pref_orient.special_details'
    _alias.definition_id          '_pd_proc_ls_pref_orient_corr'
    _definition.update            2023-01-06
    _description.text
;
    DEPRECATED. Use _pd_pref_orient.special_details, or if
    the correction can be described as a March-Dollase
    or spherical harmonics correction, use
    _pd_pref_orient_March_Dollase.* or
    _pd_pref_orient_spherical_harmonics.*, as
    appropriate.

    Description of the preferred-orientation correction if
    such a correction is used. Omitting this entry
    implies that no preferred-orientation correction
    has been used. If a function form is used, it is
    recommended that the actual equation in TeX, or a
    programming language, is used to specify the function as
    well as a giving a description. Include the value(s) used
    for the correction with s.u.'s.
;
    _name.category_id             pd_proc_ls
    _name.object_id               pref_orient_corr
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_ls.prof_r_factor

    _definition.id                '_pd_proc_ls.prof_R_factor'
    _alias.definition_id          '_pd_proc_ls_prof_R_factor'
    _definition.update            2022-09-28
    _description.text
;
    _pd_proc_ls.prof_R_factor, often called R~p~, is an
      unweighted fitness metric for the agreement between the
      observed and computed diffraction patterns.
         R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) |
                / sum~i~ ( I~obs~(i) )
      Note that in the above equations,
         w(i) is the weight for the ith data point (see
              _pd_proc.ls_weight).
         I~obs~(i) is the observed intensity for the ith data
              point, sometimes referred to as y~i~(obs) or
              y~oi~. (See _pd_meas.counts_total,
              _pd_meas.intensity_total or _pd_proc.intensity_total.)
         I~calc~(i) is the computed intensity for the ith data
              point with background and other corrections
              applied to match the scale of the observed data set,
              sometimes referred to as y~i~(calc) or
              y~ci~. (See _pd_calc.intensity_total.)
         n is the total number of data points (see
              _pd_proc.number_of_points) less the number of
              data points excluded from the refinement.
         p is the total number of refined parameters.
;
    _name.category_id             pd_proc_ls
    _name.object_id               pd_proc_ls_prof_R_factor
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc_ls.prof_wr_expected

    _definition.id                '_pd_proc_ls.prof_wR_expected'
    _alias.definition_id          '_pd_proc_ls_prof_wR_expected'
    _definition.update            2022-09-28
    _description.text
;
    _pd_proc_ls.prof_wR_expected, sometimes called the
      theoretical R~wp~ or R~exp~, is a weighted fitness metric for
      the statistical precision of the data set. For an idealised fit,
      where all deviations between the observed intensities and
      those computed from the model are due to statistical
      fluctuations, the observed R~wp~ should match the expected
      R factor. In reality, R~wp~ will always be higher than
      R~exp~.
        R~exp~ = SQRT { (n - p)  / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }

      Note that in the above equations,
         w(i) is the weight for the ith data point (see
              _pd_proc.ls_weight).
         I~obs~(i) is the observed intensity for the ith data
              point, sometimes referred to as y~i~(obs) or
              y~oi~. (See _pd_meas.counts_total,
              _pd_meas.intensity_total or _pd_proc.intensity_total.)
         I~calc~(i) is the computed intensity for the ith data
              point with background and other corrections
              applied to match the scale of the observed data set,
              sometimes referred to as y~i~(calc) or
              y~ci~. (See _pd_calc.intensity_total.)
         n is the total number of data points (see
              _pd_proc.number_of_points) less the number of
              data points excluded from the refinement.
         p is the total number of refined parameters.
;
    _name.category_id             pd_proc_ls
    _name.object_id               pd_proc_ls_prof_wR_expected
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc_ls.prof_wr_factor

    _definition.id                '_pd_proc_ls.prof_wR_factor'
    _alias.definition_id          '_pd_proc_ls_prof_wR_factor'
    _definition.update            2022-09-28
    _description.text
;
    _pd_proc_ls.prof_wR_factor, often called R~wp~, is a
      weighted fitness metric for the agreement between the
      observed and computed diffraction patterns.
        R~wp~ = SQRT {
                 sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ )
                 / sum~i~ ( w(i) [I~obs~(i)]^2^ )
                }

      Note that in the above equations,
         w(i) is the weight for the ith data point (see
              _pd_proc.ls_weight).
         I~obs~(i) is the observed intensity for the ith data
              point, sometimes referred to as y~i~(obs) or
              y~oi~. (See _pd_meas.counts_total,
              _pd_meas.intensity_total or _pd_proc.intensity_total.)
         I~calc~(i) is the computed intensity for the ith data
              point with background and other corrections
              applied to match the scale of the observed data set,
              sometimes referred to as y~i~(calc) or
              y~ci~. (See _pd_calc.intensity_total.)
         n is the total number of data points (see
              _pd_proc.number_of_points) less the number of
              data points excluded from the refinement.
         p is the total number of refined parameters.
;
    _name.category_id             pd_proc_ls
    _name.object_id               pd_proc_ls_prof_wR_factor
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_

save_pd_proc_ls.profile_function

    _definition.id                '_pd_proc_ls.profile_function'
    _alias.definition_id          '_pd_proc_ls_profile_function'
    _definition.update            2014-06-20
    _description.text
;
    Description of the profile function used to
    fit the data set. If a function form is used, it is
    recommended that the actual equation in TeX, or a
    programming language, is used to specify the function as
    well as giving a description. Include the values used
    for the profile-function coefficients and their s.u.'s.
;
    _name.category_id             pd_proc_ls
    _name.object_id               profile_function
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc_ls.special_details

    _definition.id                '_pd_proc_ls.special_details'
    _alias.definition_id          '_pd_proc_ls_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Additional characterization information relevant to
    non-routine steps used for refinement of a structural model
    that cannot be specified elsewhere.
;
    _name.category_id             pd_proc_ls
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_PROC_OVERALL

    _definition.id                PD_PROC_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains overall information about the diffraction
    data set after processing and application of correction
    terms. If the data set is reprocessed, this section may be
    replaced (with the addition of a new _pd_block.id entry).
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PROC_OVERALL
    _category_key.name            '_pd_proc_overall.diffractogram_id'

save_

save_pd_proc.2theta_range_inc

    _definition.id                '_pd_proc.2theta_range_inc'
    _alias.definition_id          '_pd_proc_2theta_range_inc'
    _definition.update            2021-11-12
    _description.text
;
    The increment in 2θ diffraction angles in degrees for the
    measurement of intensities. These may be used in place of the
    _pd_proc.2theta_corrected values, or in the case of white-beam
    experiments it will define the fixed 2θ value.
;
    _name.category_id             pd_proc_overall
    _name.object_id               2theta_range_inc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_proc.2theta_range_max

    _definition.id                '_pd_proc.2theta_range_max'
    _alias.definition_id          '_pd_proc_2theta_range_max'
    _definition.update            2014-06-20
    _description.text
;
    The maximum 2θ diffraction angle in degrees for the
    measurement of intensities. This may be used in place of the
    _pd_proc.2theta_corrected values, or in the case of white-beam
    experiments it will define the fixed 2θ value together with
    _pd_proc.2theta_range_min.
;
    _name.category_id             pd_proc_overall
    _name.object_id               2theta_range_max
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_proc.2theta_range_min

    _definition.id                '_pd_proc.2theta_range_min'
    _alias.definition_id          '_pd_proc_2theta_range_min'
    _definition.update            2014-06-20
    _description.text
;
    The minimum 2θ diffraction angle in degrees for the
    measurement of intensities. This may be used in place of the
    _pd_proc.2theta_corrected values, or in the case of white-beam
    experiments they will define the fixed 2θ value together with
    _pd_proc.2theta_range_max.
;
    _name.category_id             pd_proc_overall
    _name.object_id               2theta_range_min
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_

save_pd_proc.info_data_reduction

    _definition.id                '_pd_proc.info_data_reduction'
    _alias.definition_id          '_pd_proc_info_data_reduction'
    _definition.update            2014-06-20
    _description.text
;
    Description of the processing steps applied in the data-reduction
    process (background subtraction, α-2 stripping, smoothing
    etc.). Include details of the program(s) used etc.
;
    _name.category_id             pd_proc_overall
    _name.object_id               info_data_reduction
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc.info_datetime

    _definition.id                '_pd_proc.info_datetime'
    _alias.definition_id          '_pd_proc_info_datetime'
    _definition.update            2023-01-16
    _description.text
;
    Date and time when the data set was most recently processed.

    Entries should follow the standard RFC 3339 ABNF format
    'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'.
;
    _name.category_id             pd_proc_overall
    _name.object_id               info_datetime
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                DateTime

    loop_
      _description_example.case
         1990-07-13T14:40:00Z
         2042-12-13T02:37:23Z
         2005-03-03T12:02:09.17+09:30
         2015-10-30T22:45:00-02:00
         1912-02-03T11:47:00Z
         1979-09-01

save_

save_pd_proc.info_excluded_regions

    _definition.id                '_pd_proc.info_excluded_regions'
    _alias.definition_id          '_pd_proc_info_excluded_regions'
    _definition.update            2014-06-20
    _description.text
;
    Description of regions in the diffractogram excluded
    from processing along with a justification of why the
    data points were not used.
;
    _name.category_id             pd_proc_overall
    _name.object_id               info_excluded_regions
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text
    _description_example.case     '20 to 21 degrees unreliable due to beam dump'

save_

save_pd_proc.info_special_details

    _definition.id                '_pd_proc.info_special_details'
    _alias.definition_id          '_pd_proc_info_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Detailed description of any non-routine processing steps
    applied due to any irregularities in this particular data set.
;
    _name.category_id             pd_proc_overall
    _name.object_id               info_special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_proc.number_of_points

    _definition.id                '_pd_proc.number_of_points'
    _alias.definition_id          '_pd_proc_number_of_points'
    _definition.update            2019-09-25
    _description.text
;
    The total number of data points in the processed diffractogram.
;
    _name.category_id             pd_proc_overall
    _name.object_id               number_of_points
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            1:
    _units.code                   none

save_

save_pd_proc_overall.diffractogram_id

    _definition.id                '_pd_proc_overall.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the overall
    processing attributes relate.
;
    _name.category_id             pd_proc_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_PD_QPA_CALIB_FACTOR

    _definition.id                PD_QPA_CALIB_FACTOR
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-15
    _description.text
;
    This category gives the value of the calibration constant by which the
    calculated intensity or scale factor associated with the given phase is
    divided by in order to allow quantitative phase analysis to be undertaken.
    Further normalisation may be necessary, and can be indicated.

    For a description of the quantification methodologies below, and a review on
    quantitative phase analysis in general, see Chapter 3.9 of International
    Tables, Vol. H, and references therein.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_QPA_CALIB_FACTOR
    _category_key.name            '_pd_qpa_calib_factor.phase_id'

save_

save_pd_qpa_calib_factor.absorption_diffraction

    _definition.id                '_pd_qpa_calib_factor.absorption_diffraction'
    _definition.update            2023-01-22
    _description.text
;
    A absorption-diffraction calibration value associated with the given phase
    which allows quantitative phase analysis to be undertaken.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               absorption_diffraction
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.absorption_diffraction_su

    _definition.id
        '_pd_qpa_calib_factor.absorption_diffraction_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.absorption_diffraction.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               absorption_diffraction_su
    _name.linked_item_id          '_pd_qpa_calib_factor.absorption_diffraction'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.ddm

    _definition.id                '_pd_qpa_calib_factor.DDM'
    _definition.update            2023-01-22
    _description.text
;
    A Direct-Derivation Methodology (DDM) calibration value associated with the
    given phase which allows quantitative phase analysis to be undertaken.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               DDM
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.ddm_su

    _definition.id                '_pd_qpa_calib_factor.DDM_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.DDM.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               DDM_su
    _name.linked_item_id          '_pd_qpa_calib_factor.DDM'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.external_standard

    _definition.id                '_pd_qpa_calib_factor.external_standard'
    _definition.update            2023-01-22
    _description.text
;
    A external standard calibration value associated with the given phase which
    allows quantitative phase analysis to be undertaken.

    If the external standard approach is used, the use of PD_QPA_EXTERNAL_STD
    data items is preferred.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               external_standard
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.external_standard_su

    _definition.id                '_pd_qpa_calib_factor.external_standard_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.external_standard.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               external_standard_su
    _name.linked_item_id          '_pd_qpa_calib_factor.external_standard'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.i_over_ic

    _definition.id                '_pd_qpa_calib_factor.I_over_Ic'
    _definition.update            2023-01-22
    _description.text
;
    A Reference Intensity Ratio (RIR) calibration value associated with the
    given phase which allows quantitative phase analysis to be undertaken.

    This ratio must have been calculated with respect to corundum; for other
    reference materials, please use _pd_qpa_calib_factor.RIR.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               I_over_Ic
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.i_over_ic_su

    _definition.id                '_pd_qpa_calib_factor.I_over_Ic_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.I_over_Ic.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               I_over_Ic_su
    _name.linked_item_id          '_pd_qpa_calib_factor.I_over_Ic'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.other

    _definition.id                '_pd_qpa_calib_factor.other'
    _definition.update            2023-01-24
    _description.text
;
    A calibration value associated with the given phase which allows
    quantitative phase analysis to be undertaken.

    The type of data this value represents must be given in
    _pd_qpa_calib_factor.special_details.

    A description of the associated quantification procedure must be given in
    _pd_qpa_overall.method.

    When this data item is used in many phases present in the same
    diffractogram, the person creating the CIF file must ensure that they
    have consistent definitions.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               other
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.other_su

    _definition.id                '_pd_qpa_calib_factor.other_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.other.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               other_su
    _name.linked_item_id          '_pd_qpa_calib_factor.other'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.phase_id

    _definition.id                '_pd_qpa_calib_factor.phase_id'
    _definition.update            2023-01-15
    _description.text
;
    The phase (see _pd_phase.id) to which the calibration factor applies.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_calib_factor.ponkcs

    _definition.id                '_pd_qpa_calib_factor.PONKCS'
    _definition.update            2023-01-22
    _description.text
;
    A PONKCS calibration value associated with the given phase which allows
    quantitative phase analysis to be undertaken.

    This value, when coupled with the peak intensities for which it was
    calibrated, forms a pseudo-ZMV value, and can also be used in
    quantification with the ZMV algorithm.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               PONKCS
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.ponkcs_su

    _definition.id                '_pd_qpa_calib_factor.PONKCS_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.PONKCS.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               PONKCS_su
    _name.linked_item_id          '_pd_qpa_calib_factor.PONKCS'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.rir

    _definition.id                '_pd_qpa_calib_factor.RIR'
    _definition.update            2023-01-22
    _description.text
;
    A Reference Intensity Ratio (RIR) calibration value associated with the
    given phase which allows quantitative phase analysis to be undertaken.

    This ratio must NOT have been calculated with respect to corundum; for RIR
    values calculated with corundum, please use _pd_qpa_calib_factor.I_over_IC.

    Details of the reference material against which this RIR was determined
    should be given in _pd_qpa_calib_factor.special_details.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               RIR
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.rir_su

    _definition.id                '_pd_qpa_calib_factor.RIR_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.RIR.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               RIR_su
    _name.linked_item_id          '_pd_qpa_calib_factor.RIR'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_calib_factor.special_details

    _definition.id                '_pd_qpa_calib_factor.special_details'
    _definition.update            2023-01-15
    _description.text
;
    Description of calibration factor details that require additional detail,
    or cannot otherwise be recorded using other PD_QPA_CALIB_FACTOR data items.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_calib_factor.zmv

    _definition.id                '_pd_qpa_calib_factor.ZMV'
    _definition.update            2023-01-22
    _description.text
;
    A ZMV calibration value associated with the given phase which allows
    quantitative phase analysis to be undertaken.

    If this value is not given, please ensure that _cell.volume and either
    _cell.atomic_mass or the atoms in the unit cell are given in an ATOM_TYPE
    list, to allow for the correct calculation of ZMV.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               ZMV
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_calib_factor.zmv_su

    _definition.id                '_pd_qpa_calib_factor.ZMV_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_calib_factor.ZMV.
;
    _name.category_id             pd_qpa_calib_factor
    _name.object_id               ZMV_su
    _name.linked_item_id          '_pd_qpa_calib_factor.ZMV'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_QPA_EXTERNAL_STD

    _definition.id                PD_QPA_EXTERNAL_STD
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-15
    _description.text
;
    This category identifies the external diffractogram used for
    quantitative phase analysis.

    Quantification by external standard is typically carried out
    using the O'Connor and Raven algorithm in conjunction with whole-pattern
    Rietveld modelling, and relies on the determination of
    the diffractometer constant, K. The use of an external standard
    allows for the calculation of absolute mass fractions, giving
    an indication of amorphous content. This method requires the
    mass attenuation coefficient of the specimen to be measured or
    calculated. For a review on quantitative phase analysis, see
    Chapter 3.9 of International Tables, Vol. H, and references therein.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_QPA_EXTERNAL_STD
    _category_key.name            '_pd_qpa_external_std.diffractogram_id'

save_

save_pd_qpa_external_std.diffractogram_block_id

    _definition.id                '_pd_qpa_external_std.diffractogram_block_id'
    _definition.update            2023-01-09
    _description.text
;
    Identifies the _pd_block.id of the diffractogram of the phase
    used as an external standard for the determination of
    the diffractometer constant.

    Further references to additional phases present are given in
    that data block.
;
    _name.category_id             pd_qpa_external_std
    _name.object_id               diffractogram_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_external_std.diffractogram_id

    _definition.id                '_pd_qpa_external_std.diffractogram_id'
    _definition.update            2023-01-15
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) which is being used to
    calculate the diffractometer constant.
;
    _name.category_id             pd_qpa_external_std
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_external_std.k_factor

    _definition.id                '_pd_qpa_external_std.k_factor'
    _definition.update            2023-01-06
    _description.text
;
    The value of the diffractometer constant, K, applied to the
    quantification of the phases present in the given diffractogram.

    The external standard method is described by O'Connor and Raven.
    In this method, the absolute mass percent of a phase is given as

    W~k~ = 100 * s~k~ * M~k~ * V~k~ * μ^*^ / K

    where W~k~, s~k~, M~k~, & V~k~ are the absolute mass percent, Rietveld
    scale factor, unit cell mass, and unit cell volume of phase k.
    μ^*^ is the mass attenuation coefficient of the specimen, and K is
    the normalising diffractometer constant.

    O'Connor, B. H., & Raven, M. D. (1988). Application of the Rietveld
    Refinement Procedure in Assaying Powdered Mixtures. Powder Diffraction,
    3(1), 2-6. doi:10.1017/s0885715600013026
;
    _name.category_id             pd_qpa_external_std
    _name.object_id               k_factor
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_external_std.k_factor_su

    _definition.id                '_pd_qpa_external_std.k_factor_su'
    _definition.update            2022-12-01
    _description.text
;
    Standard uncertainty of _pd_qpa_external_std.k_factor.
;
    _name.category_id             pd_qpa_external_std
    _name.object_id               k_factor_su
    _name.linked_item_id          '_pd_qpa_external_std.k_factor'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_external_std.phase_id

    _definition.id                '_pd_qpa_external_std.phase_id'
    _definition.update            2022-12-03
    _description.text
;
    The phase (see _pd_phase.id) used as the external standard.
;
    _name.category_id             pd_qpa_external_std
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_external_std.special_details

    _definition.id                '_pd_qpa_external_std.special_details'
    _definition.update            2023-01-03
    _description.text
;
    Description of external standard details that cannot otherwise
    be recorded using other PD_QPA_EXTERNAL_STD data items.
;
    _name.category_id             pd_qpa_external_std
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_QPA_INTENSITY_FACTOR

    _definition.id                PD_QPA_INTENSITY_FACTOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-22
    _description.text
;
    This category gives the value of the intensity or scale factor which is
    divided by the corresponding calibration factor in order to allow
    quantitative phase analysis to be undertaken. Further normalisation may be
    necessary, and can be indicated.

    The supported methodologies are enumerated in _pd_qpa_overall.method.

    For a review on quantitative phase analysis, see Chapter 3.9 of
    International Tables, Vol. H, and references therein.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_QPA_INTENSITY_FACTOR

    loop_
      _category_key.name
         '_pd_qpa_intensity_factor.diffractogram_id'
         '_pd_qpa_intensity_factor.phase_id'

save_

save_pd_qpa_intensity_factor.diffractogram_id

    _definition.id                '_pd_qpa_intensity_factor.diffractogram_id'
    _definition.update            2023-01-15
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the intensity factor
    relates.
;
    _name.category_id             pd_qpa_intensity_factor
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_intensity_factor.phase_id

    _definition.id                '_pd_qpa_intensity_factor.phase_id'
    _definition.update            2023-01-22
    _description.text
;
    The phase (see _pd_phase.id) to which the intensity factor applies.
;
    _name.category_id             pd_qpa_intensity_factor
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_intensity_factor.value

    _definition.id                '_pd_qpa_intensity_factor.value'
    _definition.update            2023-01-22
    _description.text
;
    An intensity or scale factor value associated with the given phase and
    diffractogram, which, when divided by the appropriate calibration value
    defined in _pd_qpa_calib_factor.*, allows quantitative phase analysis to be
    undertaken.

    This value is not, in general, transferable between different program types
    and versions, as each software package may incorporate different constants
    or normalisations into their calculations. However, if all values for a
    given diffractogram are self-consistent, then quantification can be
    undertaken.

    A description of the associated quantification procedure can be found in
    the equivalent enumeration in _pd_qpa_overall.method.
;
    _name.category_id             pd_qpa_intensity_factor
    _name.object_id               value
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_

save_pd_qpa_intensity_factor.value_su

    _definition.id                '_pd_qpa_intensity_factor.value_su'
    _definition.update            2023-01-22
    _description.text
;
    Standard uncertainty of _pd_qpa_intensity_factor.value.
;
    _name.category_id             pd_qpa_intensity_factor
    _name.object_id               value_su
    _name.linked_item_id          '_pd_qpa_intensity_factor.value'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_PD_QPA_INTERNAL_STD

    _definition.id                PD_QPA_INTERNAL_STD
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-16
    _description.text
;
    This category identifies the internal standard used for
    quantitative phase analysis.

    Quantification by internal standard can be carried out by a variety
    of different methods, including the Reference Intensity Ratio or the
    Hill & Howard algorithm in conjunction with whole-pattern Rietveld
    modelling.

    In general, the use of an internal standard converts relative phase
    mass percentages into absolute mass percentage, allowing determination
    of the 'unknown' (or 'amorphous', 'noncrystalline', or 'unanalysed')
    fraction of the specimen.

    This can be done as

        W~p~^abs.^ = W~p~^rel.^ * (W~s~^known^ / W~s~^rel.^)

    where p and s represent the analyte phase and standard phase, respectively,
    W is the weight fraction, 'abs.' is absolute, 'rel.' is relative, and
    'known' is the known addition. Here, W~s~^rel.^ is the relative amount of
    standard as calculated by the quantification algorithm.

    For a review on quantitative phase analysis, see Chapter 3.9 of
    International Tables, Vol. H, and references therein.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_QPA_INTERNAL_STD

    loop_
      _category_key.name
         '_pd_qpa_internal_std.diffractogram_id'
         '_pd_qpa_internal_std.phase_id'

save_

save_pd_qpa_internal_std.block_id

    _definition.id                '_pd_qpa_internal_std.block_id'
    _definition.update            2023-01-16
    _description.text
;
    Identifies the _pd_block.id of the phase used as an internal
    standard for the determination of absolute quantitative phase
    analysis.

    The data block containing the crystallographic information for this
    phase will be identified with a _pd_block.id code matching the
    code in _pd_qpa_internal_std.block_id
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_internal_std.crystallinity_percent

    _definition.id                '_pd_qpa_internal_std.crystallinity_percent'
    _definition.update            2023-01-23
    _description.text
;
    Per cent crystallinity of the internal standard.

    Materials are rarely 100% crystalline as the crystal structure at the
    material's surface is able to relax, and/or contain reaction products. This
    thin, disordered surface layer can account for several mass percent of the
    standard, and, as such, can affect any resultant quantification based on the
    standard.

    Knowledge of the internal standard crystallinity allows for the known mass
    addition to be corrected to a crystalline addition, which is the addition
    being analysed in a diffraction experiment.
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               crystallinity_percent
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:100.0
    _enumeration.default          100.0
    _units.code                   none

save_

save_pd_qpa_internal_std.crystallinity_percent_su

    _definition.id
        '_pd_qpa_internal_std.crystallinity_percent_su'
    _definition.update            2023-01-23
    _description.text
;
    Standard uncertainty of _pd_qpa_internal_std.crystallinity_percent.
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               crystallinity_percent_su
    _name.linked_item_id          '_pd_qpa_internal_std.crystallinity_percent'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_internal_std.diffractogram_id

    _definition.id                '_pd_qpa_internal_std.diffractogram_id'
    _definition.update            2023-02-02
    _description.text
;
    A diffractogram ID code (see _pd_diffractogram.id) identifying the
    diffractogram to which the internal standard relates.

    The diffractogram will be identified by a _pd_diffractogram.id code matching
    the code in _pd_qpa_overall.diffractogram_id.
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_internal_std.mass_percent

    _definition.id                '_pd_qpa_internal_std.mass_percent'
    _alias.definition_id          '_pd_calib_std_internal_mass_%'
    _definition.update            2023-01-16
    _description.text
;
    Per cent presence of the internal standard expressed as 100 times the mass
    of standard added divided by the sum of the mass of standard added and the
    original sample mass.

    This value does not take into account the crystallinity of the internal
    standard. That is, if 1 g of a 90% crystalline internal standard is added
    to 3 g of sample, the _pd_qpa_internal_std.mass_percent is 25%.
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               mass_percent
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:100.0
    _units.code                   none

save_

save_pd_qpa_internal_std.mass_percent_su

    _definition.id                '_pd_qpa_internal_std.mass_percent_su'
    _definition.update            2023-01-16
    _description.text
;
    Standard uncertainty of _pd_qpa_internal_std.mass_percent.
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               mass_percent_su
    _name.linked_item_id          '_pd_qpa_internal_std.mass_percent'
    _units.code                   none

    _import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_

save_pd_qpa_internal_std.phase_id

    _definition.id                '_pd_qpa_internal_std.phase_id'
    _definition.update            2023-01-16
    _description.text
;
    The phase (see _pd_phase.id) used as the internal standard.
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_internal_std.special_details

    _definition.id                '_pd_qpa_internal_std.special_details'
    _definition.update            2023-01-16
    _description.text
;
    Description of internal standard details that cannot otherwise
    be recorded using other PD_QPA_INTERNAL_STD data items
;
    _name.category_id             pd_qpa_internal_std
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_QPA_OVERALL

    _definition.id                PD_QPA_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-02-06
    _description.text
;
    This category gives the overall information about the quantitative phase
    analysis methodology applied to a given diffractogram.

    For a review on quantitative phase analysis, see Chapter 3.9 of
    International Tables, Vol. H, and references therein.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_QPA_OVERALL
    _category_key.name            '_pd_qpa_overall.diffractogram_id'

save_

save_pd_qpa_overall.diffractogram_id

    _definition.id                '_pd_qpa_overall.diffractogram_id'
    _definition.update            2023-01-16
    _description.text
;
    A diffractogram ID code (see _pd_diffractogram.id) identifying the
    diffractogram to which the quantitative phase analysis information relates.

    The diffractogram will be identified by a _pd_diffractogram.id code matching
    the code in _pd_qpa_overall.diffractogram_id.
;
    _name.category_id             pd_qpa_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_qpa_overall.method

    _definition.id                '_pd_qpa_overall.method'
    _definition.update            2023-11-12
    _description.text
;
    The type of quantification method applied to the given diffractogram.

    This data item allows the origin of the values of _pd_phase_mass.percent
    to be determined. Additionally, it allows for the proper interpretation
    of any _pd_qpa_calib_factor.* value that is given.

    If 'other' is chosen, further information must be given in
    _pd_qpa_overall.special_details
;
    _name.category_id             pd_qpa_overall
    _name.object_id               method
    _type.purpose                 State
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         absorption_diffraction
;
         Quantitative phase analysis was undertaken following the
         absorption-diffraction methodology [1].

         The absolute weight fraction of phase p, W~p~, is given by

             W~p~ = [I~p~ / C~p~] * μ^*^~m~

         where I~p~ is the intensity of the analyte peak, μ^*^~m~ is the mass
         absorption coefficient of the entire specimen, and C~p~ is a previously
         determined calibration constant which depends on the data collection
         conditions and the nature of the phase being calibrated. Intensities
         from unknown specimens must be collected under the same conditions as
         the calibration was determined, or normalised to match.

         _pd_char.mass_atten_coef_mu_calc or _pd_char.mass_atten_coef_mu_meas
         must be given for the specimen in each diffractogram.

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and
         _pd_qpa_calib_factor.absorption_diffraction, respectively.

         [1] Klug, H.P. & Alexander, L.E. (1974). X-Ray Diffraction Procedures:
         For Polycrystalline and Amorphous Materials. New York: Wiley. pp.
         532-534.
;
         DDM
;
         Quantitative phase analysis was undertaken following the Direct
         Derivation Method [1-6].

         The relative weight fraction of phase p, W~p~, is given by

             W~p~ = (I~p~ / C~p~) / Sum(I~k~ / C~k~, k=1:P)

         where I~p~ is the integrated, Lp-normalised intensity of the analyte
         phase over the entire diffractogram. The sum is taken over all phases
         present. C~p~ is given by

             C~p~ = (1/M~p~) * Sum(n~i,p~^2^, i=1:N~p~)

         where M~p~ is the chemical formula weight of phase p, n~i,p~ is the
         number of electrons belonging to the i^th^ atom of phase p, and N~p~ is
         the number of atoms in the formula unit of phase p.

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.DDM,
         respectively.

         If an internal standard, s, is present with a known addition, the
         relative weight fractions can be converted to absolute weight fractions
         by

            W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^)

         Any difference between the sum of the individual phase weight
         percentages and 100 wt% can be attributed to unanalysed or amorphous
         phases.

         [1] Toraya, H. (2016). J. Appl. Crystallogr. 49, 1508-1516.
         [2] Toraya, H. (2017). J. Appl. Crystallogr. 50, 820-829.
         [3] Toraya, H. (2017). J. Appl. Crystallogr. 50, 665-665.
         [4] Toraya, H. (2018). J. Appl. Crystallogr. 51, 446-455.
         [5] Toraya, H. (2019). J. Appl. Crystallogr. 52, 520-531.
         [6] Toraya, H. & Omote, K. (2019). J. Appl. Crystallogr. 52, 13-22.
;
         external_standard
;
         Quantitative phase analysis was undertaken following the external
         standard methodology [1] to quantify absolute phase fractions taken
         from Rietveld [2] refinements.

         The absolute weight fraction of phase p, W~p~, is given by

             W~p~ = [I~p~ / C~p~] * μ^*^~m~

         where I~p~ = S~p~/K, where S~p~ is the Rietveld scale factor of the
         analyte phase and K is a previously determined diffractometer constant.
         μ^*^~m~ is the mass absorption coefficient of the entire specimen.
         C~p~ is given as

             C~p~ = 1 /(Z * M * V)~p~

         where Z is the number of formula units per unit cell, M is the chemical
         formula weight, and V is the volume of the unit cell, all of phase p.

         _pd_char.mass_atten_coef_mu_calc or _pd_char.mass_atten_coef_mu_meas
         must be given for the specimen in each diffractogram.

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and
         _pd_qpa_calib_factor.external_standard, respectively, however, data
         items from the PD_QPA_EXTERNAL_STD category should be preferentially
         used.

         [1] O'Connor, B. H. & Raven, M. D. (1988). Powder Diffr. 3, 2-6.
         [2] Rietveld, H. M. (1969). J. Appl. Crystallogr. 2, 65-71.
;
         I/Ic
;
         A Reference Intensity Ratio (RIR) in the specific case where the RIR
         value was determined using corundum (α-alumina) as the standard, and
         the mass ratio of the standard and analyte phases was 50:50.

         For a description of the RIR methodology, see the entry for the 'RIR'.

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.I_over_Ic,
         respectively.
;
         PONKCS
;
         Quantitative phase analysis was undertaken following the Partial Or No
         Known Crystal Structure methodology [1].

         The relative weight fraction of phase p, W~p~, is given by

             W~p~ = (S~p~ / C~p~) / Sum(S~k~ / C~k~, k=1:P)

         where S~p~ is the Rietveld scale factor of the analyte phase. The sum
         is taken over all phases present, and

             C~p~ = (W~s~/W~p~) * (S~p~/S~s~) * (1/(ZMV)~s~)

         where W is the weight fraction, S is the Rietveld scale factor, Z is
         the number of formula units per unit cell, M is the chemical
         formula weight, and V is the volume of the unit cell. The subscript p
         denotes the analyte phase, and s denotes the standard phase.

         The intensities of the peaks assigned to the PONKCS phase, when taken
         in combination with C~p~, act as pseudo-F_squared values. Because of
         this, once a particular phase has been calibrated, it's value of C~p~
         is consistent with ZMV values and can be used in conjunction with the
         ZMV algorithm with normal, crystalline phases to quantify relative
         phase fractions in mixtures containing this phase.

         If any phase in an analysis of a diffractogram uses the PONKCS
         approach, the entire quantification is to be marked as 'PONKCS', and
         all phases should define _pd_qpa_calib_factor.ponkcs.

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.PONKCS,
         respectively.

         If an internal standard, s, is present with a known addition, the
         relative weight fractions can be converted to absolute weight fractions
         by

            W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^)

         Any difference between the sum of the individual phase weight
         percentages and 100 wt% can be attributed to unanalysed or amorphous
         phases.

         [1] Scarlett, N.V.Y. & Madsen, I.C. (2006). Powder Diffr. 21, 278-284.
;
         RIR
;
         For an RIR value made with reference to corundum, see the state
         'I/Ic'.

         Quantitative phase analysis was undertaken following the Reference
         Intensity Ratio methodology [1].

         The method of determining the RIR value, and the particular standard
         against which it was calculated should be given in the
         _pd_qpa_calib_factor.special_details for each phase.

         The relative weight fraction of phase p, W~p~, is given by

             W~p~ = [I~p~ / C~p~] / Sum[I~k~ / C~k~, k=1:P]

         where I~p~=I~p~^'^/I~p,rel~, where I~p~^'^ is the intensity of the
         analyte peak of phase p and I~P,rel~ is the intensity ratio between the
         analyte peak and the most intense peak for phase p. The sum is taken
         over all phases present in the specimen. C~p~ is the reference
         intensity ratio for phase p, must be pre-calculated with a known,
         crystalline internal standard, as

             C~p~ = (W~s~/W~p~) * (I~p~^'^/I~s~^'^) * (I~s,rel~/(I~p,rel~)

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.RIR,
         respectively.

         If an internal standard, s, is present with a known addition, the
         relative weight fractions can be converted to absolute weight fractions
         by

            W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^)

         Any difference between the sum of the individual phase weight
         percentages and 100 wt% can be attributed to unanalysed or amorphous
         phases.

         [1] Snyder, R. L. (1992). Powder Diffr. 7, 186-192.
;
         ZMV
;
         Quantitative phase analysis was undertaken following the ZMV
         algorithm [1-2] in conjunction with Rietveld [3] refinements.

         The relative weight fraction of phase p, W~p~, is given by

             W~p~ = (S~p~ / C~p~) / Sum(S~k~ / C~k~, k=1:P)

         where S~p~ is the Rietveld scale factor of the analyte phase. The sum
         is taken over all phases present, and

             C~p~ = 1/(Z * M * V)~p~

         where Z is the number of formula units per unit cell, M is the chemical
         formula weight, and V is the volume of the unit cell, all of phase p.

         The values utilised for I~p~ and C~p~ can be recorded using
         _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.ZMV,
         respectively.

         If an internal standard, s, is present with a known addition, the
         relative weight fractions can be converted to absolute weight fractions
         by

            W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^)

         Any difference between the sum of the individual phase weight
         percentages and 100 wt% can be attributed to unanalysed or amorphous
         phases.

         [1] Hill,R.J. & Howard, C.J. (1987). J. Appl. Crystallogr. 20, 467-474.
         [1] Bish,D.L. & Howard, S.A. (1988). J. Appl. Crystallogr. 21, 86-91.
         [2] Rietveld, H. M. (1969). J. Appl. Crystallogr. 2, 65-71.
;
         other
;
         Please give details in _pd_qpa_overall.special_details.
;

save_

save_pd_qpa_overall.special_details

    _definition.id                '_pd_qpa_overall.special_details'
    _definition.update            2023-01-16
    _description.text
;
    Description of overall QPA details that require additional detail,
    or cannot otherwise be recorded using other PD_QPA_OVERALL data items.
;
    _name.category_id             pd_qpa_overall
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_PD_SPEC

    _definition.id                PD_SPEC
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-03-25
    _description.text
;
    This section contains information about the specimen used for measurement of
    the diffraction data set.

    'Specimen', 'sample', and 'material' have specific meanings, and sometimes
    cannot be specifically deliniated. The 'specimen' is the artefact placed
    into the beam from which the diffraction measurement is taken, and is
    described in PD_SPEC. The specimen is made from the 'sample', which can have
    information specified in PD_PREP. The sample is drawn from a 'material',
    which may exist in an actual or idealised sense, which can have information
    specified in PD_CHAR. For example: the material might be BaTiO3, the
    sample might be a specific batch from a specific manufacturer, and the
    specimen is the material taken from the bottle and placed in the instrument.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_SPEC

    loop_
      _category_key.name
         '_pd_spec.id'
         '_pd_spec.prep_id'

save_

save_pd_spec.description

    _definition.id                '_pd_spec.description'
    _alias.definition_id          '_pd_spec_description'
    _definition.update            2014-06-20
    _description.text
;
    A description of the specimen, such as the source of the
    specimen, identification of standards, mixtures etc.
;
    _name.category_id             pd_spec
    _name.object_id               description
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_pd_spec.id

    _definition.id                '_pd_spec.id'
    _definition.update            2023-03-25
    _description.text
;
    Arbitrary label identifying a powder diffraction specimen.
;
    _name.category_id             pd_spec
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_pd_spec.mount_mode

    _definition.id                '_pd_spec.mount_mode'
    _alias.definition_id          '_pd_spec_mount_mode'
    _definition.update            2014-06-20
    _description.text
;
    A code describing the beam path through the specimen.
;
    _name.category_id             pd_spec
    _name.object_id               mount_mode
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         reflection
         transmission

save_

save_pd_spec.mounting

    _definition.id                '_pd_spec.mounting'
    _alias.definition_id          '_pd_spec_mounting'
    _definition.update            2014-06-20
    _description.text
;
    A description of how the specimen is mounted.
;
    _name.category_id             pd_spec
    _name.object_id               mounting
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'vanadium can with He exchange gas'
         'quartz capillary'
         'packed powder pellet'
         'drifted powder on off-cut Si'
         'drifted powder on Kapton film'

save_

save_pd_spec.orientation

    _definition.id                '_pd_spec.orientation'
    _alias.definition_id          '_pd_spec_orientation'
    _definition.update            2014-06-20
    _description.text
;
    The orientation of the ω (θ) and 2θ axis.
    Note that this axis is parallel to the specimen axial axis
    and perpendicular to the plane containing the incident and
    scattered beams.

    Thus for a horizontal orientation, scattering
    measurements are made in a plane perpendicular to the
    ground (the 2θ axis is parallel to the ground);
    for vertical orientation, scattering measurements are
    made in a plane parallel with the ground (the 2θ axis
    is perpendicular to the ground). 'Both' is appropriate for
    experiments where measurements are made in both planes,
    for example using two-dimensional detectors.
;
    _name.category_id             pd_spec
    _name.object_id               orientation
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         horizontal
         vertical
         both

save_

save_pd_spec.prep_id

    _definition.id                '_pd_spec.prep_id'
    _definition.update            2023-06-04
    _description.text
;
    The identifier for the sample from which this specimen was taken.
;
    _name.category_id             pd_spec
    _name.object_id               prep_id
    _name.linked_item_id          '_pd_prep.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_

save_pd_spec.preparation

    _definition.id                '_pd_spec.preparation'
    _alias.definition_id          '_pd_spec_preparation'
    _definition.update            2014-06-20
    _description.text
;
    A description of the preparation steps for producing the
    diffraction specimen from the sample. Include any procedures
    related to grinding, sieving, spray drying etc. For
    information relevant to how the sample is synthesized, use
    the PD_PREP entries.
;
    _name.category_id             pd_spec
    _name.object_id               preparation
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'wet grinding in acetone'
         'sieved through a 44 micron (325 mesh/inch) sieve'
         'spray dried in water with 1% clay'

save_

save_pd_spec.shape

    _definition.id                '_pd_spec.shape'
    _alias.definition_id          '_pd_spec_shape'
    _definition.update            2014-06-20
    _description.text
;
    A code describing the specimen shape.
;
    _name.category_id             pd_spec
    _name.object_id               shape
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         cylinder
         flat_sheet
         irregular

save_

save_pd_spec.size_axial

    _definition.id                '_pd_spec.size_axial'
    _alias.definition_id          '_pd_spec_size_axial'
    _definition.update            2017-10-18
    _description.text
;
    The size of the specimen in three mutually perpendicular
    directions in millimetres.
    The perpendicular to the plane containing the incident
    and scattered beam is the *_axial direction.
    In transmission geometry, the scattering vector is parallel
    to *_equat and in reflection geometry the scattering vector is
    parallel to *_thick.
;
    _name.category_id             pd_spec
    _name.object_id               size_axial
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_spec.size_equat

    _definition.id                '_pd_spec.size_equat'
    _alias.definition_id          '_pd_spec_size_equat'
    _definition.update            2017-10-18
    _description.text
;
    The size of the specimen in three mutually perpendicular
    directions in millimetres.
    The perpendicular to the plane containing the incident
    and scattered beam is the *_axial direction.
    In transmission geometry, the scattering vector is parallel
    to *_equat and in reflection geometry the scattering vector is
    parallel to *_thick.
;
    _name.category_id             pd_spec
    _name.object_id               size_equat
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_spec.size_thick

    _definition.id                '_pd_spec.size_thick'
    _alias.definition_id          '_pd_spec_size_thick'
    _definition.update            2017-10-18
    _description.text
;
    The size of the specimen in three mutually perpendicular
    directions in millimetres.
    The perpendicular to the plane containing the incident
    and scattered beam is the *_axial direction.
    In transmission geometry, the scattering vector is parallel
    to *_equat and in reflection geometry the scattering vector is
    parallel to *_thick.
;
    _name.category_id             pd_spec
    _name.object_id               size_thick
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_

save_pd_spec.special_details

    _definition.id                '_pd_spec.special_details'
    _alias.definition_id          '_pd_spec_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Descriptive information about the specimen that cannot be
    included in other data items.
;
    _name.category_id             pd_spec
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_

save_REFLN

    _definition.id                REFLN
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2016-11-09
    _description.text
;
    The CATEGORY of data items used to describe the reflection data
    used in the refinement of one or more crystallographic phases.
;
    _name.category_id             DIFFRACTION
    _name.object_id               REFLN

    loop_
      _category_key.name
         '_refln.index_h'
         '_refln.index_k'
         '_refln.index_l'
         '_pd_refln.phase_id'

save_

save_pd_refln.peak_id

    _definition.id                '_pd_refln.peak_id'
    _alias.definition_id          '_pd_refln_peak_id'
    _definition.update            2014-06-20
    _description.text
;
    Code which identifies the powder diffraction peak that
    contains the current reflection. This code must match a
    _pd_peak.id code.
;
    _name.category_id             refln
    _name.object_id               peak_id
    _name.linked_item_id          '_pd_peak.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_refln.peak_overall_id

    _definition.id                '_pd_refln.peak_overall_id'
    _definition.update            2023-04-13
    _description.text
;
    A code linking to general information about peak description and
    determination for the reflection peaks.
;
    _name.category_id             refln
    _name.object_id               peak_overall_id
    _name.linked_item_id          '_pd_peak_overall.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_

save_pd_refln.phase_id

    _definition.id                '_pd_refln.phase_id'
    _alias.definition_id          '_pd_refln_phase_id'
    _definition.update            2016-11-09
    _description.text
;
    A code which identifies the particular phase to which
    this reflection belongs.
;
    _name.category_id             refln
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_

save_refln.f_complex

    _definition.id                '_refln.F_complex'
    _alias.definition_id          '_refln_F_complex'
    _definition.update            2017-03-07
    _description.text
;
    The structure factor vector for the reflection calculated from
    the atom site data for the phase given by phase_id.
;
    _name.category_id             refln
    _name.object_id               F_complex
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Complex
    _enumeration.default          0.+0.j
    _method.purpose               Definition
    _method.expression
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
;

save_

save_refln.f_squared_meas

    _definition.id                '_refln.F_squared_meas'
    _alias.definition_id          '_refln_F_squared_meas'
    _definition.update            2017-03-22
    _description.text
;
    The structure factor amplitude for the reflection derived by partitioning
    the background-subtracted observed intensity _pd_proc.intensity_net between
    reflections in the same proportion as those reflections contribute to
    the corresponding background-free calculated point in _pd_calc.intensity_net
;
    _name.category_id             refln
    _name.object_id               F_squared_meas
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.default          0.
    _method.purpose               Definition
    _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"
;

save_

save_refln.wavelength_id

    _definition.id                '_refln.wavelength_id'

    loop_
      _alias.definition_id
         '_refln_wavelength_id'
         '_pd_refln.wavelength_id'
         '_pd_refln_wavelength_id'

    _definition.update            2021-12-06
    _description.text
;
    _pd_refln.wavelength_id is DEPRECATED. _refln.wavelength_id should
    be used instead.
;
    _name.category_id             refln
    _name.object_id               wavelength_id
    _name.linked_item_id          '_diffrn_radiation_wavelength.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Word

save_

    loop_
      _dictionary_audit.version
      _dictionary_audit.date
      _dictionary_audit.revision
         2.0.1                    2014-06-20
;
       Initial conversion to DDLm (Syd Hall)
;
         2.0.2                    2016-10-21
;
       Substantial edits to conform to current DDLm, CIF2 syntax
       and intended DDL1 usage (James Hester).
;
         2.0.3                    2016-11-03
;
       Removed pd_refln category and pd_refln.phase_id, remaining
       datanames assigned to core REFLN category (James Hester).
;
         2.1.0                    2016-11-09
;
       Changed PD_PHASE to Set category. Multiple phases are now
       covered by an extension dictionary. (James Hester)
;
         2.2.0                    2016-11-12
;
       Added _pd_calib_offset.detector_id to allow for per-detector
       2 theta offsets (James Hester)
;
         2.3.0                    2017-01-26
;
       Returned pd_phase and pd_refln.phase_id to dictionary after
       acceptance of _dictionary.formalism mechanism. Set
       _dictionary.formalism to 'powder'.
;
         2.4.0                    2017-04-05
;
       Added definition for _refln.F_meas after consultation with
       PD DMG. (James Hester)
;
         2.4.1                    2021-12-06
;
       Changed the content type of multiple data items from 'Count'
       to 'Integer' and assigned the appropriate enumeration range
       if needed.

       Corrected the object id of the _pd_proc.2theta_range_inc data item.

       Deprecated _pd_refln.wavelength_id after consultation with PDDMG.
;
         2.5.0                    2024-05-15
;
       ## Retain above version number and increment date until final
       ## release

       Added mass absorption coefficient and improved absorption
       definitions. Added missing su definitions.

       Corrected datetime examples to proper RFC3339 compliance.

       Added pd_calib_d_to_tof.

       Corrected a typo in the PD_CALIB_D_TO_TOF category description.

       Add PD_DIFFRACTOGRAM category and linked data names.

       Added PD_CALC_COMPONENT and related data names.

       Updated many datanames from Number to Measurand.

       Made PD_BLOCK a Loop category.

       Created PD_PREF_ORIENT_MARCH_DOLLASE and
       PD_PREF_ORIENT_SPHERICAL_HARMONICS to record preferred orienation
       corrections.

       Updated intensity/count definitions in PD_CALC, PD_MEAS, and PD_PROC.

       Updated descriptions of _pd_meas.counts, _pd_meas.intensity_background,
       _pd_meas.intensity_container, and _pd_meas.intensity_monitor.

       Removed enumeration range for _pd_proc.intensity_net.

       Added ability to record detector circle radius, both fixed and
       varying by measurement point.

       Updated many datanames from Number to Measurand.

       Made PD_PHASE a Set category.

       Created PD_QPA_EXTERNAL_STD and PD_QPA_INTERNAL_STD to record
       quantitative phase analysis by the external and internal standard
       approaches.

       Changed _pd_meas.step_count_time and _pd_meas.time_of_flight from
       Integer to Real.

       Created PD_BACKGROUND.

       Update definitions of _pd_phase.name, _pd_qpa_ext_std.phase_name, and
       _pd_qpa_int_std.phase_name to better represent their contents.

       Created PD_AMORPHOUS.

       Deprecate _pd_calib.std_internal_mass_percent and
       _pd_calib.std_internal_mass_percent_su.

       Added phase_id and diffractogram_id to PD_PREF_ORIENT_MARCH_DOLLASE and
       PD_PREF_ORIENT_SPHERICAL_HARMONICS.

       Updated data items to hold block ID values to be of type Link, and to
       link them formally to _pd_block.id

       Added _pd_phase.id and/or _pd_diffractogram.id-linked data items to
       PD_CALC_OVERALL, PD_CALIB_D_TO_TOF, PD_INSTR, PD_MEAS_INFO_AUTHOR,
       PD_MEAS_OVERALL, PD_PREF_ORIENT, PD_PROC_INFO_AUTHOR, PD_PROC_OVERALL,
       PD_SPEC

       Created PD_QPA_OVERALL to record details about the overall quantitative
       phase analysis method.

       Update description of _pd_proc.info_datetime to maintain consistency
       with its Set category.

       Renamed _pd_char.mass_atten_coef_mu_obs to
       _pd_char.mass_atten_coef_mu_meas.

       Created PD_CALIB_XCOORD and PD_CALIB_XCOORD_OVERALL

       Updated _pd_phase.name

       Created PD_CALIB_DETECTED_INTENSITY

       Created PD_CALIB_INCIDENT_INTENSITY

       Created PD_CALIB_WAVELENGTH

       Updated _pd_phase.name.

       Created PD_QPA_INTENSITY_FACTOR.

       Updated description of _pd_calibration.conversion_eqn.

       Updated descriptions of PD_CHAR, PD_PREP, and PD_SPEC to clarify
       differences between 'specimen', 'sample', and 'material'. Updated some
       data item descriptions to maintain a consistent nomenclature.

       Updated description of _pd_proc.wavelength.

       Remove '_pd_phase_mass_percent' as an alias for '_pd_phase_mass.percent'.

       Added _pd_spec.id and _pd_diffractogram.spec_id.

       Added _pd_proc_ls.diffractogram_id

       Added _pd_peak_overall.id.

       Added child data names of _pd_peak_overall.id to PD_AMORPHOUS,
       PD_BACKGROUND, and REFLN.

       Created category keys for PD_CHAR and PD_PREP. Added link keys to join
       PD_CHAR to PD_PREP, and PD_PREP to PD_SPEC.

       Deprecated PD_CALIB, PD_CALIB_OFFSET, and PD_CALIB_STD.

       Deprecated PD_MEAS_INFO_AUTHOR and PD_PROC_INFO_AUTHOR in favour of
       AUDIT_AUTHOR and AUDIT_AUTHOR_ROLE.

       Add _pd_calib_xcoord.diffractogram_id.

       Add _pd_peak.diffractogram_id and _pd_peak_overall.diffractogram_id.

       Altered PD_CALIB_INCIDENT_INTENSITY to be a Set category.

       Redefined _pd_meas.detector_id in terms of _pd_instr_detector.id. Linked
       all _pd_*.detector_id data names to _pd_instr_detector.id.

       Converted all 'Array' and 'Matrix'-type data items to be 'List', except
       _pd_pref_orient_march_dollase.hkl.

       Change units of _pd_calib_incident_intensity.incident_* to
       counts_per_second and per_second.

       Clarified description of _pd_meas.rocking_angle.

       Changed the _type.source attribute of all SU data items to 'Related'.

       Updated the CIF_CORE dictionary import statement with the new Head
       category name.
;