data_global _chemical_name_mineral 'Pyrrhotite' loop_ _publ_author_name 'de Villiers J P R' 'Liles D C' 'Becker M' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 1405 _journal_page_last 1410 _publ_section_title ; The crystal structure of a naturally occurring 5C pyrrhotite from Sudbury, its chemistry, and vacancy distribution ; _database_code_amcsd 0004985 _chemical_compound_source 'Copper Cliff North Mine, Sudbury, Canada' _chemical_formula_sum 'Fe17.574 Ni.24 S20' _cell_length_a 6.893 _cell_length_b 11.939 _cell_length_c 28.635 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2356.532 _exptl_crystal_density_diffrn 4.614 _symmetry_space_group_name_H-M 'C m c a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,1/2+y,1/2-z' '1/2+x,+y,1/2-z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-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 0.50000 0.00000 0.50000 0.76000 0.01900 Ni1 0.50000 0.00000 0.50000 0.24000 0.01900 Fe2 0.25000 0.25000 0.50000 1.00000 0.01900 Fe3 0.00000 -0.00170 0.69780 1.00000 0.01800 Fe4 0.50000 0.01400 0.60070 1.00000 0.01600 Fe5 0.00000 0.48550 0.70080 1.00000 0.02200 Fe6 0.00000 -0.00120 0.59470 0.85700 0.01800 Fe7 0.27320 0.23950 0.60150 1.00000 0.01700 Fe8 0.23110 0.25690 0.70150 0.77500 0.01800 S1 0.50000 0.16830 0.44660 1.00000 0.01200 S2 0.00000 0.16500 0.64830 1.00000 0.00800 S3 0.00000 0.33260 0.75310 1.00000 0.00800 S4 0.25000 0.08060 0.75000 1.00000 0.00900 S5 0.50000 0.16450 0.65620 1.00000 0.00800 S6 0.50000 0.33010 0.54960 1.00000 0.01200 S7 0.25150 0.08280 0.54840 1.00000 0.01400 S8 0.24990 0.41540 0.64770 1.00000 0.01000 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 0.01600 0.03600 0.00500 0.00000 0.00000 -0.00600 Ni1 0.01600 0.03600 0.00500 0.00000 0.00000 -0.00600 Fe2 0.02600 0.01900 0.01100 -0.01100 -0.00300 -0.00400 Fe3 0.02300 0.02000 0.01200 0.00000 0.00000 0.00500 Fe4 0.03000 0.01500 0.00300 0.00000 0.00000 0.00000 Fe5 0.03600 0.01600 0.01200 0.00000 0.00000 0.00600 Fe6 0.03500 0.00900 0.00900 0.00000 0.00000 -0.00500 Fe7 0.01000 0.02600 0.01500 0.00200 0.00000 0.02000 Fe8 0.01000 0.02500 0.01800 0.00600 -0.00100 -0.04000 S1 0.01200 0.00900 0.01600 0.00000 0.00000 -0.00500 S2 0.00600 0.00900 0.00900 0.00000 0.00000 -0.00100 S3 0.00500 0.00900 0.01100 0.00000 0.00000 0.00100 S4 0.00400 0.01100 0.01200 0.00000 -0.00100 0.00000 S5 0.00900 0.00900 0.00700 0.00000 0.00000 -0.00200 S6 0.01200 0.00800 0.01400 0.00000 0.00000 -0.00500 S7 0.01100 0.01000 0.02000 0.00100 0.00000 0.00200 S8 0.00600 0.01000 0.01600 0.00000 0.00100 0.00300