#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9006332
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 = 10.9 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
_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                   3.0467
_cell_length_b                   3.0467
_cell_length_c                   4.3554
_cell_volume                     35.012
_diffrn_ambient_pressure         1.09e+07
_[local]_cod_chemical_formula_sum_orig 'Mg O2 H2'
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
Mg 0.00000 0.00000 0.00000 0.00063
O 0.33333 0.66667 0.24700 0.00228
H 0.33333 0.66667 0.44800 ?
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 0.03800 0.03800 0.01393 0.01900 0.00000 0.00000
_cod_database_code 9006332