#------------------------------------------------------------------------------ #$Date: 2015-07-11 16:07:58 +0300 (Sat, 11 Jul 2015) $ #$Revision: 144804 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/11/7221193.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_7221193 loop_ _publ_author_name 'Burschka, C.' 'Bronger, W.' _publ_section_title ; K Cu3 S2, ein neues Thiocuprat ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) ; _journal_page_first 11 _journal_page_last 14 _journal_volume 32 _journal_year 1977 _chemical_formula_sum 'Cu3 K S2' _chemical_name_systematic 'K Cu3 S2' _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 113.5 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.773 _cell_length_b 3.946 _cell_length_c 8.182 _cell_volume 437.404 _citation_journal_id_ASTM ZENBAX _cod_data_source_file Burschka_ZENBAX_1977_128.cif _cod_data_source_block Cu3K1S2 _cod_original_cell_volume 437.4043 _cod_chemical_formula_sum_orig 'Cu3 K1 S2' _cod_database_code 7221193 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -x,-y,-z x,-y,z x+1/2,y+1/2,z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cu3 Cu+1 0.0606 0 0.4021 1 0.0 S1 S-2 0.1953 0 0.6847 1 0.0 Cu2 Cu+1 0.1884 0.5 0.4265 1 0.0 K1 K+1 0.1346 0 0.0433 1 0.0 Cu1 Cu+1 0.0964 0.5 0.6436 1 0.0 S2 S-2 0.5204 0 0.2395 1 0.0