data_global
_chemical_name_mineral 'Portlandite'
loop_
_publ_author_name
'Busing W'
'Levy H'
_journal_name_full 'Journal of Chemical Physics'
_journal_volume 26 
_journal_year 1957
_journal_page_first 563
_journal_page_last 568
_publ_section_title
;
 Neutron diffraction study of calcium hydroxide
 _cod_database_code 1008781
;
_database_code_amcsd 0016656
_chemical_formula_sum 'Ca O2 H2'
_cell_length_a 3.5918
_cell_length_b 3.5918
_cell_length_c 4.9063
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 54.816
_exptl_crystal_density_diffrn      2.244
_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
Ca1   0.00000   0.00000   0.00000
O1   0.33333   0.66667   0.23410
H1   0.33333   0.66667   0.42480
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
Ca1 0.34313 0.34313 1.52436 0.17156 0.00000 0.00000
O1 0.35783 0.35783 1.13413 0.18137 0.00000 0.00000
H1 2.07346 2.07346 1.63412 1.03918 0.00000 0.00000