#------------------------------------------------------------------------------
#$Date: 2014-07-21 07:31:04 +0100 (Mon, 21 Jul 2014) $
#$Revision: 120616 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011063.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_1011063
loop_
_publ_author_name
'McFarlan, Ronald L.'
_publ_section_title              'The Structure of Ice II'
_journal_coden_ASTM              JCPSA6
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              60
_journal_page_last               64
_journal_volume                  4
_journal_issue                   1
_journal_year                    1936
_journal_paper_doi               10.1063/1.1749748
_chemical_compound_source        synthetic
_chemical_formula_structural     'H2 O'
_chemical_formula_sum            'H2 O'
_chemical_name_mineral           'Ice II ?'
_chemical_name_systematic        'Dihydrogen oxide - ice II'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8
_cell_length_b                   4.5
_cell_length_c                   5.56
_cell_volume                     195.2
_cod_database_code               1011063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+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- 8 c 0.167 0.205 0.178 1. 0 d
H1 H1+ 4 a 0.167 0. 0. 1. 0 d
H2 H1+ 4 b 0. 0.25 0.25 1. 0 d
H3 H1+ 8 c 0.25 0.455 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000