#------------------------------------------------------------------------------ #$Date: 2015-10-09 20:03:13 +0300 (Fri, 09 Oct 2015) $ #$Revision: 162586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/52/1535289.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_1535289 loop_ _publ_author_name 'Swinnea, J.S.' 'Steinfink, H.' 'Rendon-Diazmiron, L.E.' 'Gomezdaza, M.' _publ_section_title ; The crystal structure of the 42-A subcell of a layer structure with approximate composition Ba4 Nb2 S9 ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 367 _journal_page_last 372 _journal_volume 46 _journal_year 1983 _chemical_formula_sum 'Ba16.5 Nb9 S42' _chemical_name_systematic 'Ba16.5 Nb9 S42' _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 6.877 _cell_length_b 6.877 _cell_length_c 41.84 _cell_volume 1713.643 _citation_journal_id_ASTM JSSCBI _cod_data_source_file Swinnea_JSSCBI_1983_154.cif _cod_data_source_block Ba16.5Nb9S42 _cod_database_code 1535289 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z y,x,-z -x,-x+y,-z x-y,-y,-z -x,-y,-z y,-x+y,-z x-y,x,-z -y,-x,z x,x-y,z -x+y,y,z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 y+2/3,x+1/3,-z+1/3 -x+2/3,-x+y+1/3,-z+1/3 x-y+2/3,-y+1/3,-z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 -y+2/3,-x+1/3,z+1/3 x+2/3,x-y+1/3,z+1/3 -x+y+2/3,y+1/3,z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 y+1/3,x+2/3,-z+2/3 -x+1/3,-x+y+2/3,-z+2/3 x-y+1/3,-y+2/3,-z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 -y+1/3,-x+2/3,z+2/3 x+1/3,x-y+2/3,z+2/3 -x+y+1/3,y+2/3,z+2/3 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 S3 S-2 -0.08892 0.08892 0.00016 0.332 0.0 Nb1 Nb+5 0 0 0.42137 1 0.0 S2 S-2 0.503 -0.503 0.06289 1 0.0 Ba2 Ba+2 0 0 0.07052 1 0.0 Ba1 Ba+2 0 0 0.20057 1 0.0 S1 S-2 0.49723 -0.49723 0.20138 1 0.0 Nb2 Nb+5 0 0 0.5 1 0.0 Ba3 Ba+2 0.04156 -0.04156 0.33119 0.249 0.0