data_global
_chemical_name_mineral 'Ice Ih deuterated'
loop_
_publ_author_name
'Peterson S'
'Levy H'
_journal_name_full 'Acta Crystallographica'
_journal_volume 10 
_journal_year 1957
_journal_page_first 70
_journal_page_last 76
_publ_section_title
;
 A Single-Crystal Neutron Diffraction Study of Heavy Ice
 _cod_database_code 1008748
;
_database_code_amcsd 0016627
_chemical_formula_sum 'O D2'
_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 129.731
_exptl_crystal_density_diffrn      1.025
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1   0.33333   0.66667   0.06290   1.00000
D1   0.33333   0.66667   0.19890   0.50000
D2   0.45510   0.91020   0.01820   0.50000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 1.84952 1.84952 6.54988 0.92863 0.00000 0.00000
D1 2.49957 2.49957 8.13939 1.25365 0.00000 0.00000
D2 2.55374 2.16681 8.35864 1.08340 0.34951 0.69902