#------------------------------------------------------------------------------
#$Date: 2022-03-20 05:25:55 +0200 (Sun, 20 Mar 2022) $
#$Revision: 273831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566637.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_1566637
loop_
_publ_author_name
'Kamb, B.'
'Hamilton, W.C.'
'LaPlaca, S.J.'
'Prakash, A.'
_publ_section_title
;
 Ordered Proton Configuration in Ice II, from Single - Crystal Neutron
 Diffraction
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              1934
_journal_volume                  55
_journal_year                    1971
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice II'
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_cell_angle_alpha                113.1(2)
_cell_angle_beta                 113.1(2)
_cell_angle_gamma                113.1(2)
_cell_formula_units_Z            12
_cell_length_a                   7.780(10)
_cell_length_b                   7.780(10)
_cell_length_c                   7.780(10)
_cell_volume                     304(2)
_cod_data_source_file            iceII_Kamb_mod.cif
_cod_data_source_block           iceII_Kamb1971
_cod_original_cell_volume        304.250478
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566637
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'z, x, y'
'-z, -x, -y'
'y, z, x'
'-y, -z, -x'
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_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.2716(19) 0.0259(11) 0.8529(12) Bani 4.220576 O
O2 1.0 0.4798(14) 0.7571(11) 0.3389(14) Bani 2.752755 O
D1 1.0 0.7284(13) 0.4038(14) 0.4034(14) Bani 4.292140 D
D2 1.0 0.1491(19) 0.0412(13) 0.7977(15) Bani 4.658787 D
D3 1.0 0.7420(11) 0.1978(14) 0.3708(14) Bani 4.846058 D
D4 1.0 0.4232(11) 0.1954(11) 0.9836(11) Bani 4.328701 D
