#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011023.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_1011023 loop_ _publ_author_name 'Bernal, J D' 'Fowler, R H' _publ_section_title ; A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions ; _journal_coden_ASTM JCPSA6 _journal_name_full 'Journal of Chemical Physics' _journal_page_first 515 _journal_page_last 548 _journal_paper_doi 10.1063/1.1749327 _journal_volume 1 _journal_year 1933 _chemical_formula_structural 'H2 O' _chemical_formula_sum 'H2 O' _chemical_name_mineral 'Ice Ih' _chemical_name_systematic 'Dihydrogen oxide' _space_group_IT_number 185 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 185 _symmetry_space_group_name_Hall 'P 6c -2' _symmetry_space_group_name_H-M 'P 63 c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 12 _cell_length_a 7.82 _cell_length_b 7.82 _cell_length_c 7.36 _cell_volume 389.8 _exptl_crystal_density_meas 0.92 _cod_database_code 1011023 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z y,x,z x-y,-y,z -x,y-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag O1 O2- 6 c 0.3333 0. 0.0625 1. 0 d O2 O2- 6 c 0.6667 0. 0.9375 1. 0 d H1 H1+ 6 c 0.3333 0. 0.174 1. 0 d H2 H1+ 6 c 0.438 0. 0.026 1. 0 d H3 H1+ 12 d 0.772 0.105 0.975 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 H1+ 1.000