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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001588.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_9001588
loop_
_publ_author_name
'Parise, J. B.'
'Leinenweber, K.'
'Weidner, D. J.'
'Tan, K.'
'Von Dreele, R. B.'
_publ_section_title
;Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to
 9.3 GPa P = 5.4 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              193
_journal_page_last               196
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'D1.998 Mg O2'
_chemical_name_mineral           'Brucite (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                   3.0728
_cell_length_b                   3.0728
_cell_length_c                   4.496
_cell_formula_units_Z            1
_cell_volume                     36.764
_diffrn_ambient_pressure         5.4e+06
_exptl_crystal_density_diffrn    2.725
_cod_original_formula_sum        'Mg O2 D1.998'
_cod_database_code               9001588
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
Mg 0.00000 0.00000 0.00000 1.00000 0.01000
O 0.33333 0.66667 0.22900 1.00000 0.01000
D 0.38900 0.77800 0.43500 0.33300 0.01200
_database_code_amcsd 0001639
