#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/38/8103813.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_8103813
loop_
_publ_author_name
'Klotz, S.'
'Hamel, G.'
'Nelmes, R.J.'
'Loveday, J.S.'
'Guthrie, M.'
_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           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            48
_cell_length_a                   8.6238
_cell_length_b                   8.6238
_cell_length_c                   16.934
_cell_volume                     1090.655
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Klotz_ZEKRDZ_2003_1107.cif
_cod_data_source_block           D2O1
_cod_original_formula_sum        'D2 O1'
_cod_database_code               8103813
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
D5 D+1 0.317 0.125 0.013 0.5 0.0
D3 D+1 0.463 0.295 -0.02 0.5 0.0
O1 O-2 0 0 0.081 1 0.0
D4 D+1 0.284 0.292 -0.003 0.5 0.0
D6 D+1 0.413 0.301 0.062 0.5 0.0
D2 D+1 0.027 0.111 0.108 0.5 0.0
D1 D+1 0 0 0.025 0.5 0.0
O2 O-2 0.364 0.25 0.009 1 0.0
