data_global
_chemical_name_mineral 'Portlandite'
loop_
_publ_author_name
'Desgranges L'
'Grebille D'
'Calvarin g'
'Chevrier G'
'Floquet N'
'Niepce J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 49 
_journal_year 1993
_journal_page_first 812
_journal_page_last 817
_publ_section_title
;
 Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
 _cod_database_code 1001787
;
_database_code_amcsd 0009876
_chemical_formula_sum 'O2 H1.998 Ca'
_cell_length_a 3.589
_cell_length_b 3.589
_cell_length_c 4.911
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 54.783
_exptl_crystal_density_diffrn      2.246
_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
O1   0.33333   0.66667   0.76630   1.00000
H1   0.36060   0.72120   0.57620   0.33300
Ca1   0.00000   0.00000   0.00000   1.00000
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 0.00830 0.00830 0.01050 0.00415 0.00000 0.00000
H1 0.03530 0.03530 0.01620 0.01870 0.00250 -0.00250
Ca1 0.00410 0.00410 0.01450 0.00205 0.00000 0.00000