data_global
_chemical_name_mineral 'Portlandite'
loop_
_publ_author_name
'Xu H'
'Zhao Y'
'Zhang J'
'Hickmott D D'
'Daemen L L'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 34 
_journal_year 2007
_journal_page_first 223
_journal_page_last 232
_publ_section_title
;
 In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high
 pressure and temperature
 Sample: P = 3.40 GPa
;
_database_code_amcsd 0009076
_chemical_formula_sum 'Ca O2 D2'
_cell_length_a 3.5175
_cell_length_b 3.5175
_cell_length_c 4.6186
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 49.489
_exptl_crystal_density_diffrn      2.554
_symmetry_space_group_name_H-M 'P -3 m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,-x+y,-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  '-x+y,y,z'
  '-x,-y,-z'
  'y,x,-z'
  '-y,x-y,z'
  'x,x-y,z'
  'x-y,x,-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.00000   0.00000   0.00000   1.00000   0.03400
O   0.33333   0.66667   0.24300   1.00000   0.01300
D   0.40100   0.80200   0.42100   0.33333   0.06700