#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011024.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_1011024 _chemical_name_systematic 'Dihydrogen oxide - Ice III' _chemical_name_mineral 'Ice III' _chemical_formula_structural 'H2 O' _chemical_formula_sum 'H2 O' _publ_section_title 'The Structure of Ice III' loop_ _publ_author_name 'McFarlan, R L' _journal_name_full 'Journal of Chemical Physics' _journal_coden_ASTM JCPSA6 _journal_volume 4 _journal_year 1936 _journal_page_first 253 _journal_page_last 259 _cell_length_a 10.2 _cell_length_b 5.87 _cell_length_c 7.17 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 429.3 _cell_formula_units_Z 16 _exptl_crystal_density_meas 1.11 _symmetry_space_group_name_H-M 'I b a m S' _symmetry_Int_Tables_number 72 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-x,y,-z' 'x,-y,-z' '-x,-y,1/2-z' 'x,y,1/2-z' 'x,-y,1/2+z' '-x,y,1/2+z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2+y,-z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,z' loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 H1+ 1.000 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- 16 k 0.126 0.218 0.0625 1. 0 d H1 H1+ 8 e 0.25 0.25 0. 1. 0 d H2 H1+ 8 f 0.126 0. 0. 1. 0 d H3 H1+ 8 g 0. 0.218 0. 1. 0 d H4 H1+ 4 d 0. 0.5 0.25 1. 0 d H5 H1+ 4 ? -1. -1. -1. 1. 0 dum _cod_database_code 1011024