#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/63/9006330.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_9006330
loop_
_publ_author_name
'Catti, M.'
'Ferraris, G.'
'Hull, S.'
'Pavese, A.'
_publ_section_title
;
 Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa:
 a powder neutron diffraction study
 Sample: at P = 0.0001 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              200
_journal_page_last               206
_journal_volume                  22
_journal_year                    1995
_chemical_formula_sum            'H2 Mg O2'
_chemical_name_mineral           Brucite
_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                   3.14979
_cell_length_b                   3.14979
_cell_length_c                   4.7702
_cell_formula_units_Z            1
_cell_volume                     40.986
_database_code_amcsd             0007912
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.363
_cod_original_formula_sum        'Mg O2 H2'
_cod_database_code               9006330
loop_
_space_group_symop_operation_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
H 0.04192 0.04192 0.01039 0.02096 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.00545
O 0.33333 0.66667 0.22030 0.00532
H 0.33333 0.66667 0.41300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007912
