#------------------------------------------------------------------------------
#$Date: 2022-03-20 07:49:23 +0100 (Sun 20 de Mar de 2022) $
#$Revision: 273840 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/66/1566646.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_1566646
loop_
_publ_author_name
'Lobban, C.'
'Finney, J. L.'
'Kuhs, W. F.'
_publ_section_title
;
 The structure of a new phase of ice
;
_journal_name_full               Nature
_journal_page_first              268
_journal_volume                  391
_journal_year                    1998
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice XII'
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.304
_cell_length_b                   8.304
_cell_length_c                   4.024
_cell_volume                     277.481
_cod_data_source_file            iceXII_Lobban1998.cif
_cod_data_source_block           iceXII_Lobban1998
_cod_original_cell_volume        277.48
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566646
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y, -x+1/2, z+1/4'
2 'y, -x, -z'
3 'y, x+1/2, z+1/4'
4 '-y, x, -z'
5 'x, -y+1/2, -z+1/4'
6 '-x, -y, z'
7 '-x, y+1/2, -z+1/4'
8 'x, y, z'
9 '-y+1/2, -x, z+3/4'
10 'y+1/2, -x+1/2, -z+1/2'
11 'y+1/2, x, z+3/4'
12 '-y+1/2, x+1/2, -z+1/2'
13 'x+1/2, -y, -z+3/4'
14 '-x+1/2, -y+1/2, z+1/2'
15 '-x+1/2, y, -z+3/4'
16 'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O2- 0 0 0 1.0
O2 O2- 0.3643(4) 0.25 0.125 1.0
D1 D1+ 0.0419(6) 0.0871(4) 0.8660(13) 0.5
D2 D1+ 0.2922(5) 0.2181(4) 0.3090(13) 0.5
D3 D1+ 0.4202(6) 0.3327(5) 0.2226(16) 0.5
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/34622 1998
