data_global _chemical_name_mineral 'Pentlandite' loop_ _publ_author_name 'Pearson A D' 'Buerger M J' _journal_name_full 'American Mineralogist' _journal_volume 41 _journal_year 1956 _journal_page_first 804 _journal_page_last 805 _publ_section_title ; Confirmation of the crystal structure of pentlandite. ; _database_code_amcsd 79 _chemical_formula_sum '(Ni4.5 Fe4.5) S8' _cell_length_a 10.03 _cell_length_b 10.03 _cell_length_c 10.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1009.027 _exptl_crystal_density_diffrn 5.082 _symmetry_space_group_name_H-M 'F m 3 m' 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' 'z,-x,y' 'z,1/2-x,1/2+y' '1/2+z,-x,1/2+y' '1/2+z,1/2-x,y' '-y,z,-x' '-y,1/2+z,1/2-x' '1/2-y,z,1/2-x' '1/2-y,1/2+z,-x' 'x,-y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' '-z,x,-y' '-z,1/2+x,1/2-y' '1/2-z,x,1/2-y' '1/2-z,1/2+x,-y' 'y,-z,x' 'y,1/2-z,1/2+x' '1/2+y,-z,1/2+x' '1/2+y,1/2-z,x' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' 'x,-z,-y' 'x,1/2-z,1/2-y' '1/2+x,-z,1/2-y' '1/2+x,1/2-z,-y' '-z,y,x' '-z,1/2+y,1/2+x' '1/2-z,y,1/2+x' '1/2-z,1/2+y,x' 'y,-x,-z' 'y,1/2-x,1/2-z' '1/2+y,-x,1/2-z' '1/2+y,1/2-x,-z' '-x,z,y' '-x,1/2+z,1/2+y' '1/2-x,z,1/2+y' '1/2-x,1/2+z,y' 'z,-y,-x' 'z,1/2-y,1/2-x' '1/2+z,-y,1/2-x' '1/2+z,1/2-y,-x' '-y,x,z' '-y,1/2+x,1/2+z' '1/2-y,x,1/2+z' '1/2-y,1/2+x,z' 'x,z,y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' '-z,-y,-x' '-z,1/2-y,1/2-x' '1/2-z,-y,1/2-x' '1/2-z,1/2-y,-x' 'y,x,z' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' '-x,-z,-y' '-x,1/2-z,1/2-y' '1/2-x,-z,1/2-y' '1/2-x,1/2-z,-y' 'z,y,x' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' '-y,-x,-z' '-y,1/2-x,1/2-z' '1/2-y,-x,1/2-z' '1/2-y,1/2-x,-z' 'z,x,-y' 'z,1/2+x,1/2-y' '1/2+z,x,1/2-y' '1/2+z,1/2+x,-y' '-y,-z,x' '-y,1/2-z,1/2+x' '1/2-y,-z,1/2+x' '1/2-y,1/2-z,x' 'x,y,-z' 'x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '1/2+x,1/2+y,-z' '-z,-x,y' '-z,1/2-x,1/2+y' '1/2-z,-x,1/2+y' '1/2-z,1/2-x,y' 'y,z,-x' 'y,1/2+z,1/2-x' '1/2+y,z,1/2-x' '1/2+y,1/2+z,-x' '-x,-y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-z,x,y' '-z,1/2+x,1/2+y' '1/2-z,x,1/2+y' '1/2-z,1/2+x,y' 'y,-z,-x' 'y,1/2-z,1/2-x' '1/2+y,-z,1/2-x' '1/2+y,1/2-z,-x' '-x,y,z' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' 'z,-x,-y' 'z,1/2-x,1/2-y' '1/2+z,-x,1/2-y' '1/2+z,1/2-x,-y' '-y,z,x' '-y,1/2+z,1/2+x' '1/2-y,z,1/2+x' '1/2-y,1/2+z,x' 'x,-y,-z' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,z,-y' '-x,1/2+z,1/2-y' '1/2-x,z,1/2-y' '1/2-x,1/2+z,-y' 'z,-y,x' 'z,1/2-y,1/2+x' '1/2+z,-y,1/2+x' '1/2+z,1/2-y,x' '-y,x,-z' '-y,1/2+x,1/2-z' '1/2-y,x,1/2-z' '1/2-y,1/2+x,-z' 'x,-z,y' 'x,1/2-z,1/2+y' '1/2+x,-z,1/2+y' '1/2+x,1/2-z,y' '-z,y,-x' '-z,1/2+y,1/2-x' '1/2-z,y,1/2-x' '1/2-z,1/2+y,-x' 'y,-x,z' 'y,1/2-x,1/2+z' '1/2+y,-x,1/2+z' '1/2+y,1/2-x,z' '-x,-z,y' '-x,1/2-z,1/2+y' '1/2-x,-z,1/2+y' '1/2-x,1/2-z,y' 'z,y,-x' 'z,1/2+y,1/2-x' '1/2+z,y,1/2-x' '1/2+z,1/2+y,-x' '-y,-x,z' '-y,1/2-x,1/2+z' '1/2-y,-x,1/2+z' '1/2-y,1/2-x,z' 'x,z,-y' 'x,1/2+z,1/2-y' '1/2+x,z,1/2-y' '1/2+x,1/2+z,-y' '-z,-y,x' '-z,1/2-y,1/2+x' '1/2-z,-y,1/2+x' '1/2-z,1/2-y,x' 'y,x,-z' 'y,1/2+x,1/2-z' '1/2+y,x,1/2-z' '1/2+y,1/2+x,-z' '-z,-x,-y' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' 'y,z,x' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' 'z,x,y' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '-y,-z,-x' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni1 0.5 0.5 0.5 0.5 Fe1 0.5 0.5 0.5 0.5 Ni2 0.125 0.125 0.125 0.5 Fe2 0.125 0.125 0.125 0.5 S1 0.25 0.25 0.25 1.0 S2 0.25 0.0 0.0 1.0