#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/09/9010904.cif $
#------------------------------------------------------------------------------
#
# 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_9010904
loop_
_publ_author_name
'Xu, H.'
'Zhao, Y.'
'Zhang, J.'
'Hickmott, D. D.'
'Daemen, L. L.'
_publ_section_title
;
 In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high
 pressure and temperature
 Sample: P = 2.35 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              223
_journal_page_last               232
_journal_paper_doi               10.1007/s00269-007-0141-2
_journal_volume                  34
_journal_year                    2007
_chemical_formula_sum            'Ca D2 O2'
_chemical_name_mineral           'Portlandite (deuterated)'
_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                   3.5341
_cell_length_b                   3.5341
_cell_length_c                   4.6861
_cell_formula_units_Z            1
_cell_volume                     50.687
_diffrn_ambient_pressure         2.35e+06
_exptl_crystal_density_diffrn    2.493
_cod_original_formula_sum        'Ca O2 D2'
_cod_database_code               9010904
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_occupancy
_atom_site_U_iso_or_equiv
Ca 0.00000 0.00000 0.00000 1.00000 0.02800
O 0.33333 0.66667 0.24490 1.00000 0.01300
D 0.37500 0.75000 0.43200 0.33333 0.04900
_database_code_amcsd 0009074
