#------------------------------------------------------------------------------ #$Date: 2015-07-11 23:14:53 +0300 (Sat, 11 Jul 2015) $ #$Revision: 146145 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/52/1525225.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_1525225 loop_ _publ_author_name 'Schoellhorn, R.' 'Fenske, D.' 'Schramm, W.' _publ_section_title ; Nichtstoechiometrische Alkalimetalltitansulfide mit Kanalstruktur ; _journal_name_full 'Angewandte Chemie (German Edition)' _journal_page_first 477 _journal_page_last 478 _journal_volume 92 _journal_year 1980 _chemical_formula_sum 'K0.6 S8 Ti6' _chemical_name_systematic '(K Ti9 S12)0.81' _space_group_IT_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 9.505 _cell_length_b 9.505 _cell_length_c 34.14 _cell_volume 2671.151 _citation_journal_id_ASTM ANCEAD _cod_data_source_file Schoellhorn_ANCEAD_1980_54.cif _cod_data_source_block K0.6S8Ti6 _cod_database_code 1525225 loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,z+1/2 -y,x-y,z -x,-y,z+1/2 -x+y,-x,z y,-x+y,z+1/2 -x,-y,-z -x+y,-x,-z-1/2 y,-x+y,-z x,y,-z-1/2 x-y,x,-z -y,x-y,-z-1/2 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 K2 K 0 0 0 0.15 0.0 S1 S 0.3333 0.6667 0.25 1 0.0 S2 S 0.6928 0.6437 0.25 1 0.0 K1 K 0 0 0.25 0.15 0.0 Ti1 Ti 0.4867 0.3546 0.25 1 0.0