#------------------------------------------------------------------------------ #$Date: 2015-10-14 12:23:03 +0300 (Wed, 14 Oct 2015) $ #$Revision: 168207 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/93/1539333.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_1539333 loop_ _publ_author_name 'Sheldrick, W.S.' 'Kaub, J.' _publ_section_title ; Ueber die Alkaliselenoarsenate (III) K As Se3 (H2 O), Rb As Se3 (H2 O).5 und Cs As Se3 (H2 O).5 ; _journal_name_full 'Zeitschrift fuer Anorganische und Allgemeine Chemie' _journal_page_first 179 _journal_page_last 185 _journal_volume 535 _journal_year 1986 _chemical_formula_sum 'As H2 K O Se3' _chemical_name_systematic 'K (As Se3) (H2 O)' _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 101.02 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.891 _cell_length_b 5.853 _cell_length_c 11.369 _cell_volume 1429.827 _citation_journal_id_ASTM ZAACAB _cod_data_source_file Sheldrick_ZAACAB_1986_1899.cif _cod_data_source_block H2As1K1O1Se3 _cod_chemical_formula_sum_orig 'H2 As1 K1 O1 Se3' _cod_database_code 1539333 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z-1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-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 Se1 Se-2 0.9207 0.1127 0.2242 1 0.0 O2 O-2 0.9699 0.3774 0.6108 0.5 0.0 K1 K+1 0.9056 0.6043 0.4179 1 0.0 As1 As+3 0.8131 0.0879 0.1763 1 0.0 Se2 Se-1 0.8051 0.4953 0.1407 1 0.0 O1 O-2 0.9704 0.2405 0.5274 0.5 0.0 Se3 Se-1 0.8023 0.063 0.3842 1 0.0