data_global _chemical_name_mineral 'Pentlandite' loop_ _publ_author_name 'Hall S R' 'Stewart J M' _journal_name_full 'The Canadian Mineralogist' _journal_volume 12 _journal_year 1973 _journal_page_first 169 _journal_page_last 177 _publ_section_title ; The crystal structure of argentian pentlandite (Fe,Ni)8AgS8, compared with the refined structure of pentlandite (Fe,Ni)9S8 ; _database_code_amcsd 0005094 _chemical_formula_sum '(Fe4.23 Ni4.77) S8' _cell_length_a 10.044 _cell_length_b 10.044 _cell_length_c 10.044 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1013.258 _exptl_crystal_density_diffrn 5.065 _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 Fe1 0.50000 0.50000 0.50000 0.47000 Ni1 0.50000 0.50000 0.50000 0.53000 Fe2 0.12610 0.12610 0.12610 0.47000 Ni2 0.12610 0.12610 0.12610 0.53000 S1 0.25000 0.25000 0.25000 1.00000 S2 0.26290 0.00000 0.00000 1.00000 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 0.00770 0.00770 0.00770 0.00000 0.00000 0.00000 Ni1 0.00770 0.00770 0.00770 0.00000 0.00000 0.00000 Fe2 0.00750 0.00750 0.00750 0.00040 0.00040 0.00040 Ni2 0.00750 0.00750 0.00750 0.00040 0.00040 0.00040 S1 0.00950 0.00950 0.00950 0.00000 0.00000 0.00000 S2 0.00680 0.00800 0.00800 0.00000 0.00000 0.00000