#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001768
_chemical_name_systematic          'Calcium hydroxide'
_chemical_name_mineral             'Portlandite'
_chemical_compound_source          'synthetic by slow diffusion'
_chemical_formula_structural       'Ca (O H)2'
_chemical_formula_sum            'Ca H2 O2'
_[local]_cod_chemical_formula_sum_orig 'H2 Ca O2'
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
loop_
_publ_author_name
  'Desgranges, L'
  'Grebille, D'
  'Calvarin, g'
  'Chevrier, G'
  'Floquet, N'
  'Niepce, J-C'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    49
_journal_year                      1993
_journal_page_first                812
_journal_page_last                 817
_cell_length_a                     3.589(8)
_cell_length_b                     3.589(8)
_cell_length_c                     4.911(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       54.8
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.24
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  H1+    1.000
  Ca2+   2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  O1    O2-    2 d 0.3333 0.6667 0.7663(1) 1.  0 d
  H1    H1+    2 d 0.3333 0.6667 0.5744(1) 1.  0 d
  Ca1   Ca2+   1 a 0. 0. 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  O1    0.0082(1) 0.00410(5) 0. 0.0082(1) 0. 0.0106(2)
  H1    0.051(1) 0.0255(5) 0. 0.051(1) 0. 0.0157(3)
  Ca1   0.0042(1) 0.00210(5) 0. 0.0042(1) 0. 0.0145(2)
_refine_ls_R_factor_all            0.028