#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000113.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_9000113
loop_
_publ_author_name
'Henderson D M'
'Gutowsky H S'
_publ_section_title
;
 A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2
 T = 25 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1231
_journal_page_last               1251
_journal_volume                  47
_journal_year                    1962
_chemical_formula_sum            'Ca H2 O2'
_[local]_cod_chemical_formula_sum_orig 'Ca O2 H2'
_chemical_name_mineral           Portlandite
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.5925
_cell_length_b                   3.5925
_cell_length_c                   4.905
_cell_volume                     54.823
loop_
_symmetry_equiv_pos_as_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
Ca 0.00000 0.00000 0.00000
O 0.33333 0.66667 0.23300
H 0.33333 0.66667 0.41800