#------------------------------------------------------------------------------
#$Date: 2013-03-28 16:17:04 +0000 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008748.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_1008748
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              70
_journal_page_last               76
_journal_volume                  10
_journal_year                    1957
_chemical_formula_structural     'D2 O'
_chemical_formula_sum            'D2 O'
_chemical_name_mineral           'Ice Ih deuterated'
_chemical_name_systematic        'Dideuterium oxide'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.513
_cell_length_b                   4.513
_cell_length_c                   7.355
_cell_volume                     129.7
_refine_ls_R_factor_all          0.063
_cod_database_code               1008748
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O1 2.39(22) 1.2 0. 2.39 0. 2.39(17)
D1 3.23(22) 1.62 0. 3.23 0. 2.97(28)
D2 3.30(27) 1.4 0.24(18) 2.80(26) 0.48 3.05(15)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 4 f 0.3333 0.6667 0.0629(6) 1. 2 d
D1 D1+ 4 f 0.3333 0.6667 0.1989(9) 0.5 0 d
D2 D1+ 12 k 0.4551(13) 0.9102(13) 0.0182(6) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
D1+ 1.000

#------------------------------------------------------------------------------
#$Date: 2013-03-28 16:17:04 +0000 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008749.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_1008749
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              70
_journal_page_last               76
_journal_volume                  10
_journal_year                    1957
_chemical_formula_structural     'D2 O'
_chemical_formula_sum            'D2 O'
_chemical_name_mineral           'Ice Ih deuterated'
_chemical_name_systematic        'Dideuterium oxide'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.489
_cell_length_b                   4.489
_cell_length_c                   7.327
_cell_volume                     127.9
_refine_ls_R_factor_all          0.069
_cod_database_code               1008749
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O1 1.53(11) 0.76 0. 1.53 0. 1.48(10)
D1 2.41(13) 1.2 0. 2.41 0. 1.81(12)
D2 2.29(21) 0.92 0.24(9) 1.85(12) 0.48 2.43(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 4 f 0.3333 0.6667 0.0620(4) 1. 0 d
D1 D1+ 4 f 0.3333 0.6667 0.1980(7) 0.5 0 d
D2 D1+ 12 k 0.4545(9) 0.9090(9) 0.0172(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
D1+ 1.000

#------------------------------------------------------------------------------
#$Date: 2013-03-28 16:17:04 +0000 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011023.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_1011023
loop_
_publ_author_name
'Bernal, J D'
'Fowler, R H'
_publ_section_title
;
A Theory of Water and Ionic Solution, with Particular Reference to
Hydrogen and Hydroxyl Ions
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              515
_journal_page_last               548
_journal_volume                  1
_journal_year                    1933
_chemical_formula_structural     'H2 O'
_chemical_formula_sum            'H2 O'
_chemical_name_mineral           'IceIh Ordered'
_chemical_name_systematic        'Dihydrogen oxide'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      185
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   7.82
_cell_length_b                   7.82
_cell_length_c                   7.36
_cell_volume                     389.8
_exptl_crystal_density_meas      0.92
_cod_database_code               1011023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 6 c 0.3333 0. 0.0625 1. 0 d
O2 O2- 6 c 0.6667 0. 0.9375 1. 0 d
H1 H1+ 6 c 0.3333 0. 0.174 1. 0 d
H2 H1+ 6 c 0.438 0. 0.026 1. 0 d
H3 H1+ 12 d 0.772 0.105 0.975 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
