data_global _chemical_name_mineral 'Pentlandite' loop_ _publ_author_name 'Rajamani V' 'Prewitt C T' _journal_name_full 'American Mineralogist' _journal_volume 60 _journal_year 1975 _journal_page_first 39 _journal_page_last 48 _publ_section_title ; Thermal expansion of the pentlandite structure Outokumpu, at 235 deg C ; _database_code_amcsd 441 _chemical_formula_sum 'Fe1.629 Ni1.818 Co5.571 S8' _cell_length_a 10.004 _cell_length_b 10.004 _cell_length_c 10.004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1001.2 _exptl_crystal_density_diffrn 5.191 _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 _atom_site_U_iso_or_equiv Fe1 0.5 0.5 0.5 0.181 0.01279 Ni1 0.5 0.5 0.5 0.202 0.01279 Co1 0.5 0.5 0.5 0.619 0.01279 Fe2 0.12626 0.12626 0.12626 0.181 2.0 Ni2 0.12626 0.12626 0.12626 0.202 2.0 Co2 0.12626 0.12626 0.12626 0.619 2.0 S1 0.25 0.25 0.25 1.0 0.01456 S2 0.2622 0.0 0.0 1.0 2.0 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 Fe2 0.01146 0.01146 0.01146 0.00051 0.00051 0.00051 Ni2 0.01146 0.01146 0.01146 0.00051 0.00051 0.00051 Co2 0.01146 0.01146 0.01146 0.00051 0.00051 0.00051 S2 0.01014 0.01115 0.01115 0.0 0.0 0.0