#------------------------------------------------------------------------------ #$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $ #$Revision: 201816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015045.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9015045 loop_ _publ_author_name 'Kamb, B.' _publ_section_title ; Ice II: A proton-ordered form of ice Note: T = -75 C, P = 0.3 GPa ; _journal_name_full 'Acta Crystallographica' _journal_page_first 1437 _journal_page_last 1449 _journal_paper_doi 10.1107/S0365110X64003553 _journal_volume 17 _journal_year 1964 _chemical_compound_source Synthetic _chemical_formula_sum 'H2 O' _chemical_name_mineral 'Ice II' _space_group_IT_number 148 _symmetry_space_group_name_Hall '-P 3*' _symmetry_space_group_name_H-M 'R -3 :R' _cell_angle_alpha 113.1 _cell_angle_beta 113.1 _cell_angle_gamma 113.1 _cell_length_a 7.78 _cell_length_b 7.78 _cell_length_c 7.78 _cell_volume 304.250 _database_code_amcsd 0018367 _exptl_crystal_density_diffrn 1.180 _cod_original_cell_volume 304.251 _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'O H2' _cod_database_code 9015045 loop_ _space_group_symop_operation_xyz x,y,z -z,-x,-y y,z,x -x,-y,-z z,x,y -y,-z,-x loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.27300 0.02400 -0.14600 0.02444 O2 0.47800 0.75000 0.33200 0.02254 H1 0.16500 0.06900 -0.19000 0.02660 H2 0.41300 0.20500 -0.00300 0.02660 H3 0.71900 0.40100 0.39500 0.02660 H4 0.74100 0.20300 0.36000 0.02660 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0018367