#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000115.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000115 loop_ _publ_author_name 'Brostigen, G' 'Kjekshus, A' _publ_section_title ; Redetermined crystal structure of Fe S2 (pyrite) ; _journal_name_full ; Acta Chemica Scandinavica (1-27,1973-42,1988) ; _journal_page_first 2186 _journal_page_last 2188 _journal_paper_doi 10.3891/acta.chem.scand.23-2186 _journal_volume 23 _journal_year 1969 _chemical_formula_structural 'Fe S2' _chemical_formula_sum 'Fe S2' _chemical_name_mineral Pyrite _chemical_name_systematic 'Iron persulfide' _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.4179(11) _cell_length_b 5.4179(11) _cell_length_c 5.4179(11) _cell_volume 159.0 _exptl_crystal_density_meas 5.02 _refine_ls_R_factor_all 0.075 _cod_database_code 5000115 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_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 loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 S1- -1.000