data_global _chemical_name_mineral 'Pyrrhotite' loop_ _publ_author_name 'De Villiers J P R' 'Liles D C' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 148 _journal_page_last 152 _publ_section_title ; The crystal-structure and vacancy distribution in 6C pyrrhotite Note: coordinate of S7 altered to match reported bond lengths ; _database_code_amcsd 0005000 _chemical_compound_source 'Mponeng Mine, South Africa' _chemical_formula_sum 'Fe2.747 Ni.253 S3' _cell_length_a 6.8973 _cell_length_b 11.954 _cell_length_c 34.521 _cell_angle_alpha 90 _cell_angle_beta 90.003 _cell_angle_gamma 90 _cell_volume 2846.268 _exptl_crystal_density_diffrn 4.937 _symmetry_space_group_name_H-M 'F 1 d 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '1/4+x,-y,1/4+z' '1/4+x,1/2-y,3/4+z' '3/4+x,-y,3/4+z' '3/4+x,1/2-y,1/4+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.13600 0.12960 0.00020 1.00000 0.02800 Fe2 0.11540 0.13240 0.08400 1.00000 0.02300 Fe3 0.14510 0.11280 0.16680 1.00000 0.01900 Fe4 0.11730 0.12880 0.25070 1.00000 0.02900 Fe5 0.11620 0.12910 0.33510 1.00000 0.01800 Fe6 0.13950 0.12410 0.41930 0.89800 0.02600 Ni6 0.13950 0.12410 0.41930 0.10200 0.02600 Fe7 0.11960 0.12230 0.50340 0.66100 0.02800 Ni7 0.11960 0.12230 0.50340 0.33900 0.02800 Fe8 0.14210 0.12920 0.58100 0.55600 0.01500 Ni8 0.14210 0.12920 0.58100 0.44400 0.01500 Fe9 0.10960 0.12310 0.66490 1.00000 0.02200 Fe10 0.13250 0.12200 0.75010 1.00000 0.02600 Fe11 0.13630 0.13530 0.83350 0.87400 0.01800 Ni11 0.13630 0.13530 0.83350 0.12600 0.01800 Fe12 0.11510 0.11250 0.91640 1.00000 0.02000 S1 0.37610 0.04080 -0.04220 1.00000 0.01000 S2 0.37560 0.04080 0.12150 1.00000 0.01200 S3 0.37810 0.04190 0.29260 1.00000 0.01200 S4 0.37780 0.04170 0.46100 1.00000 0.01600 S5 0.37620 0.04150 0.62570 1.00000 0.01400 S6 0.37520 0.04330 0.79250 1.00000 0.01100 S7 0.37500 0.20750 0.04260 1.00000 0.01300 S8 0.37880 0.20760 0.20960 1.00000 0.01400 S9 0.37530 0.20840 0.37520 1.00000 0.00900 S10 0.37820 0.21000 0.54010 1.00000 0.01300 S11 0.37700 0.20790 0.70570 1.00000 0.01400 S12 0.37560 0.20850 0.87820 1.00000 0.01100 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 0.02600 0.05000 0.00900 0.00100 -0.00100 -0.00200 Fe2 0.02100 0.03200 0.01400 0.00700 0.00500 0.00000 Fe3 0.02300 0.02100 0.01400 0.00300 0.00200 -0.00300 Fe4 0.03500 0.04100 0.01000 -0.00900 0.00000 -0.00200 Fe5 0.02400 0.01700 0.01400 -0.00700 0.00200 -0.00300 Fe6 0.03600 0.02900 0.01300 -0.01200 0.00100 0.00700 Ni6 0.03600 0.02900 0.01300 -0.01200 0.00100 0.00700 Fe7 0.02900 0.02200 0.03200 0.00900 -0.00100 0.00000 Ni7 0.02900 0.02200 0.03200 0.00900 -0.00100 0.00000 Fe8 0.01500 0.01400 0.01600 -0.00700 0.00800 -0.00600 Ni8 0.01500 0.01400 0.01600 -0.00700 0.00800 -0.00600 Fe9 0.02100 0.02400 0.01900 0.00700 -0.00300 0.00700 Fe10 0.03700 0.02600 0.01600 0.00700 -0.00400 -0.00100 Fe11 0.02700 0.02200 0.00600 -0.00100 0.00300 -0.00400 Ni11 0.02700 0.02200 0.00600 -0.00100 0.00300 -0.00400 Fe12 0.02500 0.02400 0.01100 0.00700 -0.00300 -0.00300 S1 0.01000 0.01100 0.00800 -0.00100 0.00200 0.00100 S2 0.01500 0.01000 0.01000 -0.00100 0.00400 0.00100 S3 0.00900 0.01000 0.01600 -0.00300 0.00300 0.00000 S4 0.00900 0.00700 0.03300 0.00100 0.00600 0.00000 S5 0.01200 0.00800 0.02200 0.00300 0.00700 -0.00200 S6 0.00900 0.01100 0.01200 -0.00300 0.00200 0.00100 S7 0.01200 0.00900 0.01700 0.00400 0.00600 -0.00200 S8 0.01100 0.01000 0.02000 0.00100 0.00300 0.00000 S9 0.01000 0.00700 0.01000 0.00100 0.00200 0.00000 S10 0.01000 0.01200 0.01800 0.00600 0.00600 0.00100 S11 0.00900 0.01300 0.01800 0.00300 0.00600 0.00300 S12 0.01100 0.00700 0.01400 0.00000 0.00300 0.00000