#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/06/1530697.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_1530697 loop_ _publ_author_name 'Sandomirskii, P.A.' 'Klientova, G.P.' 'Simonov, M.A.' 'Belov, N.V.' _publ_section_title ; The crystal structure of Zn H P O4 * H2 O = (H3 O) Zn P O4 ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 597 _journal_page_last 600 _journal_volume 236 _journal_year 1977 _chemical_formula_sum 'H3 O5 P Zn' _chemical_name_systematic 'Zn (H3 O) P O4' _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 8 _cell_length_a 10.689 _cell_length_b 10.689 _cell_length_c 8.708 _cell_volume 861.635 _citation_journal_id_ASTM DANKAS _cod_data_source_file Sandomirskii_DANKAS_1977_256.cif _cod_data_source_block H3O5P1Zn1 _cod_original_cell_volume 861.6348 _cod_original_formula_sum 'H3 O5 P1 Zn1' _cod_database_code 1530697 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 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 H1 H+1 0.065 0.045 0.223 1 0.0 P1 P+5 0.66667 0.33333 0.5491 1 0.0 O1 O-2 0.4773 0.192 0.0115 1 0.0 O7 O-2 0.5159 0.051 0.2579 1 0.0 O8 O-2 0 0 0.2639 1 0.0 O2 O-2 0.66667 0.33333 0.7223 1 0.0 O5 O-2 0.3 0.2756 0.945 1 0.0 P2 P+5 0.3267 0.1469 0.9441 1 0.0 Zn1 Zn+2 0.66667 0.33333 0.94 1 0.0 O3 O-2 0.1824 0.208 0.5416 1 0.0 Zn2 Zn+2 0.3258 0.1482 0.5672 1 0.0 O4 O-2 0.3192 0.0929 0.7789 1 0.0 O6 O-2 0.5167 0.2873 0.4869 1 0.0