#------------------------------------------------------------------------------ #$Date: 2015-07-13 02:48:04 +0300 (Mon, 13 Jul 2015) $ #$Revision: 148711 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/72/1527255.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_1527255 loop_ _publ_author_name 'Colton, R.H.' 'Henn, D.E.' _publ_section_title ; Crystal structure of disodium orthophosphite pentahydrate ; _journal_name_full ; Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971) ; _journal_page_first 1207 _journal_page_last 1209 _journal_volume 1971 _journal_year 1971 _chemical_formula_sum 'H11 Na2 O8 P' _chemical_name_systematic 'Na2 H P O3 (H2 O)5' _space_group_IT_number 31 _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.17 _cell_length_b 6.36 _cell_length_c 9.07 _cell_volume 413.603 _citation_journal_id_ASTM JCSIAP _cod_data_source_file Colton_JCSIAP_1971_1860.cif _cod_data_source_block H11Na2O8P1 _cod_original_cell_volume 413.6029 _cod_chemical_formula_sum_orig 'H11 Na2 O8 P1' _cod_database_code 1527255 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y,z x+1/2,-y,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 Na2 Na+1 0 0.5354 0.7707 1 0.0 H6 H+1 0.216 0.171 0.24 1 0.0 Na1 Na+1 0 0.4924 0.3479 1 0.0 H4 H+1 0.114 0.806 0.545 1 0.0 P1 P+3 0 0.149 0 1 0.0 H3 H+1 0.212 0.782 0.135 1 0.0 O1 O-2 0 0.3815 0.0139 1 0.0 H1 H+1 0 0.107 -0.15 1 0.0 H2 H+1 0.15 0.553 0.119 1 0.0 O5 O-2 0.2355 0.2351 0.3334 1 0.0 O3 O-2 0.2312 0.6428 0.1747 1 0.0 O2 O-2 0.1766 0.0478 0.0595 1 0.0 O4 O-2 0 0.7255 0.5372 1 0.0 H5 H+1 0.266 0.127 0.411 1 0.0