#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/65/9006534.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_9006534
loop_
_publ_author_name
'Parise, J. B.'
'Theroux, B.'
'Li, R.'
'Loveday, J. S.'
'Marshall, W. G.'
'Klotz, S.'
_publ_section_title
;
 Pressure dependence of hydrogen bonding in metal deuteroxides:
 a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2.
 Sample: P = 7.8 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              130
_journal_page_last               137
_journal_paper_doi               10.1007/s002690050095
_journal_volume                  25
_journal_year                    1998
_chemical_formula_sum            'D2 Mn O2'
_chemical_name_mineral           'Pyrochroite (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                   3.208
_cell_length_b                   3.208
_cell_length_c                   4.416
_cell_formula_units_Z            1
_cell_volume                     39.358
_diffrn_ambient_pressure         7.8e+06
_exptl_crystal_density_diffrn    3.838
_cod_original_formula_sum        'Mn O2 D2'
_cod_database_code               9006534
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
Mn 0.00000 0.00000 0.00000 1.00000 0.00800
O 0.33333 0.66667 0.24600 1.00000 0.00600
D 0.38300 -0.38300 0.46100 0.33333 0.01600
_database_code_amcsd 0008116
