#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/37/4343719.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_4343719 loop_ _publ_author_name 'Kessler, U.' 'van Wuellen, L.' 'Jansen, M.' _publ_section_title ; Structure of the fluorosulfite anion: rotational disorder of (S O2 F)(-) in the alkali metal fluorosulfites and crystal structures of alpha- and beta-(Cs S O2 F) ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 7040 _journal_page_last 7046 _journal_volume 40 _journal_year 2001 _chemical_formula_sum 'F K O2 S' _chemical_name_systematic 'K (S O2 F)' _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 107.702 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.9725 _cell_length_b 5.6713 _cell_length_c 4.6653 _cell_volume 175.746 _citation_journal_id_ASTM INOCAJ _cod_data_source_file Kessler_INOCAJ_2001_1080.cif _cod_data_source_block F1K1O2S1 _cod_original_cell_volume 175.7456 _cod_original_formula_sum 'F1 K1 O2 S1' _cod_database_code 4343719 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z -x,-y,-z x,-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 S2 S+4 0.8364 0.25 0.4447 0.5 0.0 O1 O-2 0.6981 0.0363 0.315 0.5 0.0 O2 O-2 0.9013 0.205 0.7708 0.25 0.0 O3 O-2 0.708 0.0391 0.369 0.25 0.0 K1 K+1 0.2897 0.25 0.1529 1 0.0 F1 F-1 0.8679 0.25 0.786 0.5 0.0 F2 F-1 0.6581 0.0341 0.332 0.25 0.0 S1 S+4 0.8212 0.25 0.4043 0.5 0.0