#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008748.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
_chemical_name_systematic          'Dideuterium oxide'
_chemical_name_mineral             'Ice Ih deuterated'
_chemical_formula_structural       'D2 O'
_chemical_formula_sum              'D2 O'
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
loop_
_publ_author_name
  'Peterson, S W'
  'Levy, H A'
_journal_name_full                 'Acta Crystallographica (1,1948-23,1967)'
_journal_coden_ASTM                ACCRA9
_journal_volume                    10
_journal_year                      1957
_journal_page_first                70
_journal_page_last                 76
_cell_length_a                     4.513
_cell_length_b                     4.513
_cell_length_c                     7.355
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       129.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  D1+    1.000
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_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)
_refine_ls_R_factor_all            0.063