#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011178.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_1011178 loop_ _publ_author_name 'Alsen, N' _publ_section_title ; Roentgenographische Untersuchungen der Kristallstrukturen von Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten Verbindungen ; _journal_coden_ASTM GFSFA4 _journal_name_full ; Geologiska Foereningens i Stockholm Foerhandlingar ; _journal_page_first 19 _journal_page_last 73 _journal_volume 47 _journal_year 1925 _chemical_compound_source 'from Freiberg, Saxony' _chemical_formula_structural 'Fe.95 S1.05' _chemical_formula_sum 'Fe0.95 S1.05' _chemical_name_mineral 'Pyrrhotite 1T subcell' _chemical_name_systematic 'Iron sulfide (.95/1.05)' _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 194 _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 3.43 _cell_length_b 3.43 _cell_length_c 5.68 _cell_volume 57.9 _exptl_crystal_density_meas 4.61 _[local]_cod_chemical_formula_sum_orig 'Fe.95 S1.05' _cod_database_code 1011178 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z y-x,y,z x,x-y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z x-y,-y,-z -x,y-x,-z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,1/2-z y-x,y,1/2-z x,x-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. 0.95 0 d S1 S2- 2 a 0. 0. 0. 0.05 0 d S2 S2- 2 c 0.3333 0.6667 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Fe2+ 2.200 S2- -2.000