data_global _chemical_name_mineral 'Pyrite' loop_ _publ_author_name 'Bayliss P' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 1168 _journal_page_last 1172 _publ_section_title ; Crystal structure refinement of a weakly anisotropic pyrite ; _database_code_amcsd 0000606 _chemical_formula_sum 'Fe S2' _cell_length_a 5.4166 _cell_length_b 5.4166 _cell_length_c 5.4166 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 158.921 _exptl_crystal_density_diffrn 5.015 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe1 0.00100 0.00200 0.00300 Fe2 0.49660 0.00010 0.50360 Fe3 0.50010 0.50200 0.00110 Fe4 -0.00060 0.50130 0.50380 S1 0.38570 0.38320 0.38400 S2 0.11490 0.61140 0.88460 S3 0.88540 0.11570 0.61430 S4 0.61530 0.88650 0.11410 S5 0.61510 0.61320 0.61370 S6 0.88540 0.38180 0.11490 S7 0.11470 0.88560 0.38410 S8 0.38570 0.11610 0.88420 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.00342 0.00357 0.00253 0.00000 0.00000 0.00059 Fe2 0.00386 0.00386 0.00282 0.00030 -0.00045 -0.00015 Fe3 0.00386 0.00312 0.00327 0.00104 -0.00030 -0.00045 Fe4 0.00386 0.00386 0.00238 0.00015 -0.00030 -0.00015 S1 0.00297 0.00268 0.00059 -0.00104 -0.00045 -0.00059 S2 0.00565 0.01026 0.00743 0.00030 -0.00015 -0.00104 S3 0.00505 0.00015 -0.00030 -0.00015 -0.00059 -0.00059 S4 0.00580 0.01115 0.00580 -0.00045 -0.00119 -0.00149 S5 0.00520 0.00684 0.00728 0.00030 -0.00030 0.00000 S6 0.00386 -0.00074 -0.00030 0.00000 -0.00045 0.00030 S7 0.00520 0.00847 0.00803 0.00015 -0.00045 -0.00015 S8 0.00208 -0.00059 0.00163 0.00059 0.00015 0.00059