#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/05/1530552.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_1530552 loop_ _publ_author_name 'Passmore, J.' 'Whidden, T.K.' 'Richardson, E.K.' 'White, P.S.' _publ_section_title ; The X-Ray crystal strucyures of Se Br3 Sb F6 and Te Br3 As F6 ; _journal_name_full 'Canadian Journal of Chemistry' _journal_page_first 851 _journal_page_last 857 _journal_volume 58 _journal_year 1980 _chemical_formula_sum 'As Br3 F6 Te' _chemical_name_systematic 'Te Br3 As F6' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.66 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.994 _cell_length_b 10.118 _cell_length_c 12.306 _cell_volume 981.237 _citation_journal_id_ASTM CJCHAG _cod_data_source_file Passmore_CJCHAG_1980_506.cif _cod_data_source_block As1Br3F6Te1 _cod_original_cell_volume 981.2366 _cod_original_formula_sum 'As1 Br3 F6 Te1' _cod_database_code 1530552 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y-1/2,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 F1 F-1 0.236 0.617 0.051 1 0.0 F2 F-1 -0.038 0.732 0.0113 1 0.0 F4 F-1 0.095 0.918 0.108 1 0.0 Br3 Br-1 0.3112 0.0532 0.3608 1 0.0 Br2 Br-1 0.4313 0.1523 0.0975 1 0.0 Te1 Te+4 0.1891 0.1674 0.19319 1 0.0 As1 As+5 0.1615 0.7661 0.0772 1 0.0 F3 F-1 0.209 0.828 -0.0438 1 0.0 F5 F-1 0.362 0.805 0.146 1 0.0 F6 F-1 0.103 0.708 0.1964 1 0.0 Br1 Br-1 0.2401 0.3944 0.2535 1 0.0