#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$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 _chemical_name_systematic 'Iron sulfide (.95/1.05)' _chemical_name_mineral 'Pyrrhotite 1T subcell' _chemical_compound_source 'from Freiberg, Saxony' _chemical_formula_structural 'Fe.95 S1.05' _chemical_formula_sum 'Fe0.95 S1.05' _[local]_cod_chemical_formula_sum_orig 'Fe.95 S1.05' _publ_section_title ; Roentgenographische Untersuchungen der Kristallstrukturen von Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten Verbindungen ; loop_ _publ_author_name 'Alsen, N' _journal_name_full ; Geologiska Foereningens i Stockholm Foerhandlingar ; _journal_coden_ASTM GFSFA4 _journal_volume 47 _journal_year 1925 _journal_page_first 19 _journal_page_last 73 _cell_length_a 3.43 _cell_length_b 3.43 _cell_length_c 5.68 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 57.9 _cell_formula_units_Z 2 _exptl_crystal_density_meas 4.61 _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 _symmetry_cell_setting hexagonal 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_type_symbol _atom_type_oxidation_number Fe2+ 2.200 S2- -2.000 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+ 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 _cod_database_code 1011178