#------------------------------------------------------------------------------
#$Date: 2022-03-20 05:05:01 +0200 (Sun, 20 Mar 2022) $
#$Revision: 273830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566636.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_1566636
loop_
_publ_author_name
'Lobban, C.'
'Finney, J. L.'
'Kuhs, W. F.'
_publ_section_title
;
 The p-T dependency of the ice II crystal structure and the effect of
 helium inclusion
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              3928
_journal_volume                  117
_journal_year                    2002
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice II'
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            36
_cell_length_a                   12.91771(16)
_cell_length_b                   12.91771(16)
_cell_length_c                   6.22087(12)
_cell_volume                     898.99(2)
_cod_data_source_file            iceII_Lobban2002.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-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'
'x-y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-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'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.2223(7) 0.1964(7) 0.0493(11) Uani 0.030333 O
O2 1.0 0.1887(7) 0.2286(7) 0.4796(14) Uani 0.022444 O
D3 1.0 0.1530(7) 0.2007(5) -0.0075(13) Uani 0.046111 D
D4 1.0 0.2216(6) 0.2166(6) 0.1972(9) Uani 0.036222 D
D5 1.0 0.1094(7) 0.2148(6) 0.4872(13) Uani 0.035667 D
D6 1.0 0.2345(5) 0.3040(5) 0.5566(12) Uani 0.034222 D
