#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011013.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_1011013 loop_ _publ_author_name 'Buerger, M J' _publ_section_title ; Interatomic Distances in Marcasite and Notes on the Bonding in Crystals of Loellingite, Arsenopyrite, and Marcasite Types. ; _journal_coden_ASTM ZEKGAX _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_page_first 504 _journal_page_last 513 _journal_volume 97 _journal_year 1937 _chemical_compound_source 'from Joplin district, Missouri' _chemical_formula_structural 'Fe S2' _chemical_formula_sum 'Fe S2' _chemical_name_mineral Marcasite _chemical_name_systematic 'Iron(II) duo-disulfide' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 58 _symmetry_space_group_name_H-M 'P n n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.436 _cell_length_b 5.414 _cell_length_c 3.381 _cell_volume 81.2 _exptl_crystal_density_meas 4.89 _cod_database_code 1011013 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z x,y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 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+ 2 a 0. 0. 0. 1. 0 d S1 S1- 4 g 0.200(3) 0.378(3) 0. 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.000 S1- -1.000