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#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$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
_chemical_name_systematic          'Dihydrogen oxide'
_chemical_name_mineral             'Ice Ih'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O'
_publ_section_title
;
A Theory of Water and Ionic Solution, with Particular Reference to
Hydrogen and Hydroxyl Ions
;
loop_
_publ_author_name
  'Bernal, J D'
  'Fowler, R H'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    1
_journal_year                      1933
_journal_page_first                515
_journal_page_last                 548
_cell_length_a                     7.82
_cell_length_b                     7.82
_cell_length_c                     7.36
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       389.8
_cell_formula_units_Z              12
_exptl_crystal_density_meas        0.92
_symmetry_space_group_name_H-M     'P 63 c m'
_symmetry_Int_Tables_number        185
_symmetry_cell_setting             hexagonal
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_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-    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
_cod_database_code 1011023