data_5000115 _chemical_name_systematic 'Iron persulfide' _chemical_name_mineral 'Pyrite' _chemical_formula_structural 'Fe S2' _chemical_formula_sum 'Fe S2' _publ_section_title ; Redetermined crystal structure of Fe S2 (pyrite) ; loop_ _publ_author_name 'Brostigen, G' 'Kjekshus, A' _journal_name_full ; Acta Chemica Scandinavica (1-27,1973-42,1988) ; _journal_volume 23 _journal_year 1969 _journal_page_first 2186 _journal_page_last 2188 _cell_length_a 5.4179(11) _cell_length_b 5.4179(11) _cell_length_c 5.4179(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.0 _cell_formula_units_Z 4 _exptl_crystal_density_meas 5.02 _symmetry_space_group_name_H-M 'P a -3' _symmetry_Int_Tables_number 205 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_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' 'y,z,x' '1/2-y,-z,1/2+x' '1/2+y,1/2-z,-x' '-y,1/2+z,1/2-x' 'z,x,y' '-z,1/2+x,1/2-y' '1/2-z,-x,1/2+y' '1/2+z,1/2-x,-y' '-x,-y,-z' '1/2-x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,y,1/2-z' '-y,-z,-x' '1/2+y,z,1/2-x' '1/2-y,1/2+z,x' 'y,1/2-z,1/2+x' '-z,-x,-y' 'z,1/2-x,1/2+y' '1/2+z,x,1/2-y' '1/2-z,1/2+x,y' loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 S1- -1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d S1 S1- 8 c 0.3840(5) 0.3840(5) 0.3840(5) 1. 0 d _refine_ls_R_factor_all 0.075