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 ; _database_code_amcsd 0005001 _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 17.602 _cell_angle_alpha 90 _cell_angle_beta 101.302 _cell_angle_gamma 90 _cell_volume 1423.147 _exptl_crystal_density_diffrn 4.937 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+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 0.12260 0.13150 0.00150 1.00000 0.02400 Fe2 0.22640 0.13140 0.16920 1.00000 0.02600 Fe3 0.28130 0.11250 0.33450 1.00000 0.02100 Fe4 0.39250 0.12990 0.50200 1.00000 0.02600 Fe5 0.47150 0.12650 0.67070 1.00000 0.02200 Fe6 0.53540 0.12420 0.83900 0.89200 0.02400 Ni1 0.53540 0.12420 0.83900 0.10800 0.02400 Fe7 0.64020 0.12110 0.00780 0.66700 0.03200 Ni2 0.64020 0.12110 0.00780 0.33300 0.03200 Fe8 0.69830 0.12930 0.16320 0.55500 0.01300 Ni3 0.69830 0.12930 0.16320 0.44500 0.01300 Fe9 0.81250 0.12110 0.33010 1.00000 0.02100 Fe10 0.86830 0.12570 0.50050 1.00000 0.02600 Fe11 0.95570 0.13480 0.66790 0.87500 0.01700 Ni4 0.95570 0.13480 0.66790 0.12500 0.01700 Fe12 0.06040 0.11280 0.83360 1.00000 0.02100 S1 0.34090 0.04160 0.92400 1.00000 0.01500 S2 0.50600 0.04080 0.25280 1.00000 0.01300 S3 0.67230 0.04360 0.58660 1.00000 0.01200 S4 0.83800 0.04160 0.91800 1.00000 0.01000 S5 0.00400 0.04090 0.24490 1.00000 0.01200 S6 0.17100 0.04190 0.58560 1.00000 0.01200 S7 0.41800 0.20890 0.08240 1.00000 0.01200 S8 0.58600 0.20770 0.41180 1.00000 0.01300 S9 0.75800 0.20860 0.75710 1.00000 0.01100 S10 0.92340 0.20900 0.08740 1.00000 0.01400 S11 0.08990 0.20890 0.42090 1.00000 0.01400 S12 0.25740 0.20770 0.75230 1.00000 0.00900 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 0.02200 0.04100 0.00800 0.00100 0.00100 -0.00200 Fe2 0.02800 0.03700 0.01400 0.00300 0.00500 0.00100 Fe3 0.01900 0.02600 0.01600 -0.01000 0.00100 -0.00500 Fe4 0.02600 0.04300 0.00900 0.01100 0.00100 0.00100 Fe5 0.02900 0.02200 0.01400 0.00200 0.00500 -0.00300 Fe6 0.02800 0.03000 0.01200 0.01200 0.00000 0.00700 Ni1 0.02800 0.03000 0.01200 0.01200 0.00000 0.00700 Fe7 0.03900 0.02800 0.02900 0.01100 0.00600 -0.00200 Ni2 0.03900 0.02800 0.02900 0.01100 0.00600 -0.00200 Fe8 0.07000 0.01100 0.01900 0.00600 0.00100 -0.00100 Ni3 0.07000 0.01100 0.01900 0.00600 0.00100 -0.00100 Fe9 0.02600 0.01900 0.02000 -0.00200 0.01100 0.00400 Fe10 0.03600 0.02400 0.01700 -0.01000 0.00100 -0.00200 Fe11 0.02600 0.01700 0.00600 0.00000 -0.00100 0.00000 Ni4 0.02600 0.01700 0.00600 0.00000 -0.00100 0.00000 Fe12 0.03200 0.02100 0.01100 -0.00800 0.00800 -0.00500 S1 0.00700 0.00700 0.03200 -0.00200 0.00500 -0.00400 S2 0.00900 0.00900 0.02200 -0.00200 0.00400 -0.00100 S3 0.00800 0.01200 0.01500 0.00600 -0.00100 -0.00100 S4 0.01100 0.01000 0.00900 0.00100 0.00000 0.00000 S5 0.01400 0.00800 0.01300 0.00400 -0.00200 -0.00100 S6 0.00900 0.00800 0.01900 0.00000 0.00100 -0.00300 S7 0.00700 0.01200 0.01300 -0.00200 -0.00500 0.00200 S8 0.01200 0.01400 0.01100 0.00000 -0.00100 0.00300 S9 0.00700 0.01000 0.01600 -0.00300 0.00100 0.00200 S10 0.01100 0.00900 0.02100 0.00000 0.00400 0.00000 S11 0.00800 0.00900 0.02400 0.00300 0.00000 0.00300 S12 0.01300 0.00700 0.00800 -0.00100 0.00300 0.00300