data_global
_chemical_name_mineral 'Portlandite'
loop_
_publ_author_name
'Iizuka R'
'Yagi T'
'Komatsu K'
'Gotou H'
'Tsuchiya T'
'Kusaba K'
'Kagi H'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1421
_journal_page_last 1428
_publ_section_title
;
 Crystal structure of the high-pressure phase of calcium hydroxide, portlandite:
 In situ powder and single crystal X-ray diffraction study
 Note: P = 8.9 GPa
;
_database_code_amcsd 0020244
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca (O2 H2)'
_cell_length_a 5.8882
_cell_length_b 6.8408
_cell_length_c 8.9334
_cell_angle_alpha 90
_cell_angle_beta 104.798
_cell_angle_gamma 90
_cell_volume 347.902
_exptl_crystal_density_diffrn      2.829
_symmetry_space_group_name_H-M 'I 1 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.20800   0.00000   0.19800   0.00780
Ca2   0.71000   0.73600   0.16830   0.00780
O-H1   0.39000   0.26700   0.13700   0.02600
O-H2   0.72700   0.58700   0.40700   0.02600
O-H3   0.56000  -0.03200   0.36700   0.02600
O-H4   0.31600   0.74400   0.07900   0.02600