data_global
_chemical_name_mineral 'Portlandite'
loop_
_publ_author_name
'Nagai T'
'Ito T'
'Hattori T'
'Yamanaka T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 27 
_journal_year 2000
_journal_page_first 462
_journal_page_last 466
_publ_section_title
;
 Compression mechanism and amorphization of portlandite,
 Ca(OH)2: structural refinement under pressure
 Sample: P = 9.7 GPa
;
_database_code_amcsd 0008419
_chemical_formula_sum 'Ca (O2 H2)'
_cell_length_a 3.442
_cell_length_b 3.442
_cell_length_c 4.4053
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 45.199
_exptl_crystal_density_diffrn      2.722
_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_U_iso_or_equiv
Ca   0.00000   0.00000   0.00000   0.00633
O-H   0.33333   0.66667   0.27200   0.02786