data_crystal _cell_length_a 21.48960 _cell_length_b 21.48960 _cell_length_c 8.31440 _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C C 0.56845 0.00062 0.25000 C C 0.99938 0.56783 0.25000 C C 0.43217 0.43155 0.25000 C C 0.43155 0.99938 0.25000 C C 0.00062 0.43217 0.25000 C C 0.56783 0.56845 0.25000 C C 0.56429 0.06420 0.25000 C C 0.93580 0.50009 0.25000 C C 0.49991 0.43571 0.25000 C C 0.43571 0.93580 0.25000 C C 0.06420 0.49991 0.25000 C C 0.50009 0.56429 0.25000 O O 0.62055 0.13205 0.25000 O O 0.86795 0.48850 0.25000 O O 0.51150 0.37945 0.25000 O O 0.37945 0.86795 0.25000 O O 0.13205 0.51150 0.25000 O O 0.48850 0.62055 0.25000 C C 0.06399 0.56529 0.25000 C C 0.43471 0.49871 0.25000 C C 0.50130 0.93601 0.25000 C C 0.93601 0.43471 0.25000 C C 0.56529 0.50130 0.25000 C C 0.49871 0.06399 0.25000 O O 0.13232 0.62073 0.25000 O O 0.37927 0.51159 0.25000 O O 0.48841 0.86768 0.25000 O O 0.86768 0.37927 0.25000 O O 0.62073 0.48841 0.25000 O O 0.51159 0.13232 0.25000 C C 0.62859 0.25710 0.25000 C C 0.74291 0.37150 0.25000 C C 0.62850 0.37141 0.25000 C C 0.37141 0.74291 0.25000 C C 0.25710 0.62850 0.25000 C C 0.37150 0.62859 0.25000 B B 0.58860 0.17706 0.25000 B B 0.82294 0.41154 0.25000 B B 0.58846 0.41140 0.25000 B B 0.41140 0.82294 0.25000 B B 0.17706 0.58846 0.25000 B B 0.41154 0.58860 0.25000 C C 0.29561 0.59114 0.25000 C C 0.40886 0.70447 0.25000 C C 0.29553 0.70439 0.25000 C C 0.70439 0.40886 0.25000 C C 0.59114 0.29553 0.25000 C C 0.70447 0.29561 0.25000 H H 0.46408 0.73208 0.25000 H H 0.26792 0.73199 0.25000 H H 0.26801 0.53592 0.25000 H H 0.53592 0.26792 0.25000 H H 0.73208 0.26801 0.25000 H H 0.73199 0.46408 0.25000 H H 0.63138 0.67001 0.14473 H H 0.32999 0.96137 0.14473 H H 0.03863 0.36862 0.14473 H H 0.36862 0.32999 0.14473 H H 0.67001 0.03863 0.14473 H H 0.96137 0.63138 0.14473 H H 0.36862 0.32999 0.35527 H H 0.67001 0.03863 0.35527 H H 0.96137 0.63138 0.35527 H H 0.63138 0.67001 0.35527 H H 0.32999 0.96137 0.35527 H H 0.03863 0.36862 0.35527 H H 0.71134 0.61517 0.14444 H H 0.38483 0.09616 0.14444 H H 0.90384 0.28867 0.14444 H H 0.28867 0.38483 0.14444 H H 0.61517 0.90384 0.14444 H H 0.09616 0.71134 0.14444 H H 0.28867 0.38483 0.35555 H H 0.61517 0.90384 0.35555 H H 0.09616 0.71134 0.35555 H H 0.71134 0.61517 0.35555 H H 0.38483 0.09616 0.35555 H H 0.90384 0.28867 0.35555 H H 0.76911 0.75121 0.35618 H H 0.24879 0.01790 0.35618 H H 0.98210 0.23089 0.35618 H H 0.23089 0.24879 0.35618 H H 0.75121 0.98210 0.35618 H H 0.01790 0.76911 0.35618 H H 0.23089 0.24879 0.14383 H H 0.75121 0.98210 0.14383 H H 0.01790 0.76911 0.14383 H H 0.76911 0.75121 0.14383 H H 0.24879 0.01790 0.14383 H H 0.98210 0.23089 0.14383 C C 0.63409 0.64099 0.25000 C C 0.35901 0.99310 0.25000 C C 0.00690 0.36591 0.25000 C C 0.36591 0.35901 0.25000 C C 0.64099 0.00690 0.25000 C C 0.99310 0.63409 0.25000 C C 0.70771 0.64380 0.25000 C C 0.35620 0.06391 0.25000 C C 0.93609 0.29229 0.25000 C C 0.29229 0.35620 0.25000 C C 0.64380 0.93609 0.25000 C C 0.06391 0.70771 0.25000 C C 0.77096 0.72237 0.25000 C C 0.27763 0.04859 0.25000 C C 0.95141 0.22904 0.25000 C C 0.22904 0.27763 0.25000 C C 0.72237 0.95141 0.25000 C C 0.04859 0.77096 0.25000 H H 0.82222 0.72315 0.25000 H H 0.27686 0.09908 0.25000 H H 0.90092 0.17778 0.25000 H H 0.17778 0.27686 0.25000 H H 0.72315 0.90092 0.25000 H H 0.09908 0.82222 0.25000 C C 0.56845 0.00062 0.75000 C C 0.99938 0.56783 0.75000 C C 0.43217 0.43155 0.75000 C C 0.43155 0.99938 0.75000 C C 0.00062 0.43217 0.75000 C C 0.56783 0.56845 0.75000 C C 0.56429 0.06420 0.75000 C C 0.93580 0.50009 0.75000 C C 0.49991 0.43571 0.75000 C C 0.43571 0.93580 0.75000 C C 0.06420 0.49991 0.75000 C C 0.50009 0.56429 0.75000 O O 0.62055 0.13205 0.75000 O O 0.86795 0.48850 0.75000 O O 0.51150 0.37945 0.75000 O O 0.37945 0.86795 0.75000 O O 0.13205 0.51150 0.75000 O O 0.48850 0.62055 0.75000 C C 0.06399 0.56529 0.75000 C C 0.43471 0.49871 0.75000 C C 0.50130 0.93601 0.75000 C C 0.93601 0.43471 0.75000 C C 0.56529 0.50130 0.75000 C C 0.49871 0.06399 0.75000 O O 0.13232 0.62073 0.75000 O O 0.37927 0.51159 0.75000 O O 0.48841 0.86768 0.75000 O O 0.86768 0.37927 0.75000 O O 0.62073 0.48841 0.75000 O O 0.51159 0.13232 0.75000 C C 0.62859 0.25710 0.75000 C C 0.74291 0.37150 0.75000 C C 0.62850 0.37141 0.75000 C C 0.37141 0.74291 0.75000 C C 0.25710 0.62850 0.75000 C C 0.37150 0.62859 0.75000 B B 0.58860 0.17706 0.75000 B B 0.82294 0.41154 0.75000 B B 0.58846 0.41140 0.75000 B B 0.41140 0.82294 0.75000 B B 0.17706 0.58846 0.75000 B B 0.41154 0.58860 0.75000 C C 0.29561 0.59114 0.75000 C C 0.40886 0.70447 0.75000 C C 0.29553 0.70439 0.75000 C C 0.70439 0.40886 0.75000 C C 0.59114 0.29553 0.75000 C C 0.70447 0.29561 0.75000 H H 0.46408 0.73208 0.75000 H H 0.26792 0.73199 0.75000 H H 0.26801 0.53592 0.75000 H H 0.53592 0.26792 0.75000 H H 0.73208 0.26801 0.75000 H H 0.73199 0.46408 0.75000 H H 0.63138 0.67001 0.64473 H H 0.32999 0.96137 0.64473 H H 0.03863 0.36862 0.64473 H H 0.36862 0.32999 0.64473 H H 0.67001 0.03863 0.64473 H H 0.96137 0.63138 0.64473 H H 0.36862 0.32999 0.85527 H H 0.67001 0.03863 0.85527 H H 0.96137 0.63138 0.85527 H H 0.63138 0.67001 0.85527 H H 0.32999 0.96137 0.85527 H H 0.03863 0.36862 0.85527 H H 0.71134 0.61517 0.64445 H H 0.38483 0.09616 0.64445 H H 0.90384 0.28867 0.64445 H H 0.28867 0.38483 0.64445 H H 0.61517 0.90384 0.64445 H H 0.09616 0.71134 0.64445 H H 0.28867 0.38483 0.85555 H H 0.61517 0.90384 0.85555 H H 0.09616 0.71134 0.85555 H H 0.71134 0.61517 0.85555 H H 0.38483 0.09616 0.85555 H H 0.90384 0.28867 0.85555 H H 0.76911 0.75121 0.85618 H H 0.24879 0.01790 0.85618 H H 0.98210 0.23089 0.85618 H H 0.23089 0.24879 0.85618 H H 0.75121 0.98210 0.85618 H H 0.01790 0.76911 0.85618 H H 0.23089 0.24879 0.64383 H H 0.75121 0.98210 0.64383 H H 0.01790 0.76911 0.64383 H H 0.76911 0.75121 0.64383 H H 0.24879 0.01790 0.64383 H H 0.98210 0.23089 0.64383 C C 0.63409 0.64099 0.75000 C C 0.35901 0.99310 0.75000 C C 0.00690 0.36591 0.75000 C C 0.36591 0.35901 0.75000 C C 0.64099 0.00690 0.75000 C C 0.99310 0.63409 0.75000 C C 0.70771 0.64380 0.75000 C C 0.35620 0.06391 0.75000 C C 0.93609 0.29229 0.75000 C C 0.29229 0.35620 0.75000 C C 0.64380 0.93609 0.75000 C C 0.06391 0.70771 0.75000 C C 0.77096 0.72237 0.75000 C C 0.27763 0.04859 0.75000 C C 0.95141 0.22904 0.75000 C C 0.22904 0.27763 0.75000 C C 0.72237 0.95141 0.75000 C C 0.04859 0.77096 0.75000 H H 0.82222 0.72315 0.75000 H H 0.27686 0.09908 0.75000 H H 0.90092 0.17778 0.75000 H H 0.17778 0.27686 0.75000 H H 0.72315 0.90092 0.75000 H H 0.09908 0.82222 0.75000