#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008781.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_1008781
loop_
_publ_author_name
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Neutron diffraction study of calcium hydroxide
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              563
_journal_page_last               568
_journal_volume                  26
_journal_year                    1957
_chemical_compound_source        'synthetic by slow precipitation'
_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                   3.5918(3)
_cell_length_b                   3.5918(3)
_cell_length_c                   4.9063(7)
_cell_volume                     54.8
_exptl_crystal_density_meas      2.24
_refine_ls_R_factor_all          0.048
_[local]_cod_chemical_formula_sum_orig 'H2 Ca O2'
_cod_database_code               1008781
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_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ca1 0.70(7) 0.35(4) 0. 0.70(7) 0. 1.25(9)
O1 0.73(5) 0.37(3) 0. 0.73(5) 0. 0.93(5)
H1 4.23(14) 2.12(7) 0. 4.23(14) 0. 1.34(7)
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
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 d 0.3333 0.6667 0.2341(3) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.4248(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
O2- -2.000
H1+ 1.000