#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/38/8103814.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_8103814
loop_
_publ_author_name
'Klotz, S.'
'Hamel, G.'
'Guthrie, M.'
'Loveday, J.S.'
'Nelmes, R.J.'
_publ_section_title
;
 Recrystallisation of HDA ice under pressure by in-situ neutron
 diffraction to 3.9 GPa
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              117
_journal_page_last               122
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'D2 O'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_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                   8.14
_cell_length_b                   8.14
_cell_length_c                   3.971
_cell_volume                     263.117
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Klotz_ZEKRDZ_2003_1108.cif
_cod_data_source_block           D2O1
_cod_original_cell_volume        263.1169
_cod_original_formula_sum        'D2 O1'
_cod_database_code               8103814
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y+1/2,-z+1/4
-y+1/2,-x,z+3/4
-x,y+1/2,-z+1/4
y+1/2,x,z+3/4
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1,-z+3/4
-y+1,-x+1/2,z+5/4
-x+1/2,y+1,-z+3/4
y+1,x+1/2,z+5/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.372 0.25 0.125 1 0.0
D2 D+1 0.284 0.233 0.281 0.5 0.0
D3 D+1 0.419 0.349 0.211 0.5 0.0
D1 D+1 0.047 0.088 0.865 0.5 0.0
O1 O-2 0 0 0 1 0.0
