#------------------------------------------------------------------------------ #$Date: 2015-09-12 18:38:58 +0300 (Sat, 12 Sep 2015) $ #$Revision: 156093 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/08/1530866.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_1530866 loop_ _publ_author_name 'Tellgren, R.' 'Liminga, R.' _publ_section_title ; Hydrogen bond studies 109. A neutron diffraction study of the paraelectric phase of rubidium trihydrogen selenite, Rb H3 (Se O3)2 ; _journal_name_full Ferroelectrics _journal_page_first 15 _journal_page_last 20 _journal_volume 15 _journal_year 1977 _chemical_formula_sum 'H3 O6 Rb Se2' _chemical_name_systematic 'Rb H3 (Se O3)2' _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.9192 _cell_length_b 17.9506 _cell_length_c 6.2519 _cell_volume 664.284 _citation_journal_id_ASTM FEROA8 _cod_data_source_file Tellgren_FEROA8_1977_119.cif _cod_data_source_block H3O6Rb1Se2 _cod_original_cell_volume 664.2843 _cod_chemical_formula_sum_orig 'H3 O6 Rb1 Se2' _cod_database_code 1530866 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-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 O4 O-2 0.7727 0.33469 0.1898 1 0.0 H3 H+1 0.6032 0.38474 0.28169 1 0.0 O2 O-2 0.50871 0.22527 0.32176 1 0.0 H1 H+1 0.27392 0.469 -0.00433 1 0.0 O5 O-2 0.07888 0.46154 0.42234 1 0.0 Rb1 Rb+1 0.2606 0.0829 0.23376 1 0.0 O3 O-2 0.49199 0.42598 0.33834 1 0.0 Se2 Se+4 0.73074 0.2423 0.16852 1 0.0 Se1 Se+4 0.21603 0.39522 0.29592 1 0.0 O6 O-2 0.95431 0.20776 0.31866 1 0.0 O1 O-2 0.19248 0.42042 0.02792 1 0.0 H2 H+1 0.97911 0.23704 0.45659 1 0.0