#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$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