data_global _chemical_name_mineral 'Cattierite' loop_ _publ_author_name 'Pratt J L' 'Bayliss P' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 150 _journal_year 1979 _journal_page_first 163 _journal_page_last 167 _publ_section_title ; Crystal-structure refinement of cattierite Note: pyrite structure ; _database_code_amcsd 0010814 _chemical_compound_source 'Shinkolobwe Mine, Katanga, Zaire' _chemical_formula_sum '(Co.8 Fe.11 Ni.09) S2' _cell_length_a 5.5387 _cell_length_b 5.5387 _cell_length_c 5.5387 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 169.912 _exptl_crystal_density_diffrn 4.797 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-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 Co 0.00000 0.00000 0.00000 0.80000 0.00481 Fe 0.00000 0.00000 0.00000 0.11000 0.00481 Ni 0.00000 0.00000 0.00000 0.09000 0.00481 S 0.39000 0.39000 0.39000 1.00000 0.00583