#------------------------------------------------------------------------------ #$Date: 2015-07-13 02:36:08 +0300 (Mon, 13 Jul 2015) $ #$Revision: 148644 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/62/2106275.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2106275 loop_ _publ_author_name 'Chabot, B.' 'Parthe, E.' _publ_section_title ; Cs3 Sb2 I9 and Cs3 Bi2 I9 with the hexagonal Cs3 Cr2 Cl9 structure type ; _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 645 _journal_page_last 648 _journal_volume 34 _journal_year 1978 _chemical_formula_sum 'Bi2 Cs3 I9' _chemical_name_systematic 'Cs3 (I3 (Bi I3)2)' _space_group_IT_number 194 _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 8.404 _cell_length_b 8.404 _cell_length_c 21.183 _cell_volume 1295.657 _citation_journal_id_ASTM ACBCAR _cod_data_source_file Chabot_ACBCAR_1978_1130.cif _cod_data_source_block Bi2Cs3I9 _cod_original_cell_volume 1295.658 _cod_database_code 2106275 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 -y,-x,-z+1/2 x-y,-y,-z x,x-y,-z+1/2 y,x,-z -x+y,y,-z+1/2 -x,-x+y,-z -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 y,x,z-1/2 -x+y,y,z -x,-x+y,z-1/2 -y,-x,z x-y,-y,z-1/2 x,x-y,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 I2 I-1 0.8369 0.6738 0.0805 1 0.0 I1 I-1 0.4929 0.9858 0.25 1 0.0 Cs2 Cs+1 0.3333 0.6667 0.0819 1 0.0 Bi1 Bi+3 0.3333 0.6667 0.8454 1 0.0 Cs1 Cs+1 0 0 0.25 1 0.0