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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006837.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9006837
loop_
_publ_author_name
'Nagai, T.'
'Ito, T.'
'Hattori, T.'
'Yamanaka, T.'
_publ_section_title
;
 Compression mechanism and amorphization of portlandite,
 Ca(OH)2: structural refinement under pressure
 Sample: P = 9.7 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              462
_journal_page_last               466
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_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                   3.442
_cell_length_b                   3.442
_cell_length_c                   4.4053
_cell_volume                     45.199
_diffrn_ambient_pressure         9.7e+06
_exptl_crystal_density_diffrn    2.722
_[local]_cod_chemical_formula_sum_orig 'Ca (O2 H2)'
_cod_database_code               9006837
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
_atom_site_U_iso_or_equiv
Ca 0.00000 0.00000 0.00000 0.00633
O-H 0.33333 0.66667 0.27200 0.02786
_journal_paper_doi 10.1007/s002690000084