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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001768.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
loop_
_publ_author_name
'Desgranges, L'
'Grebille, D'
'Calvarin, g'
'Chevrier, G'
'Floquet, N'
'Niepce, J-C'
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              812
_journal_page_last               817
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source        'synthetic by slow diffusion'
_chemical_formula_structural     'Ca (O H)2'
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_chemical_name_systematic        'Calcium hydroxide'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.589(8)
_cell_length_b                   3.589(8)
_cell_length_c                   4.911(14)
_cell_volume                     54.8
_exptl_crystal_density_meas      2.24
_refine_ls_R_factor_all          0.028
_[local]_cod_chemical_formula_sum_orig 'H2 Ca O2'
_cod_database_code               1001768
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_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)
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_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
Ca2+ 2.000