#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/38/9003876.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_9003876
loop_
_publ_author_name
'Mookherjee, M.'
'Stixrude, L.'
_publ_section_title
;
 High-pressure proton disorder in brucite
 Sample: P = 8.4 GPa
 Note: cell adjusted to match Figure 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              127
_journal_page_last               134
_journal_paper_doi               10.2138/am.2006.1886
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'hypothetical structure calculated with DFT'
_chemical_formula_sum            'H2 Mg O2'
_chemical_name_mineral           Brucite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.3498
_cell_length_b                   5.3498
_cell_length_c                   4.4014
_cell_formula_units_Z            3
_cell_volume                     109.093
_database_code_amcsd             0004000
_diffrn_ambient_pressure         8.4e+06
_exptl_crystal_density_diffrn    2.663
_cod_original_formula_sum        'Mg O2 H2'
_cod_database_code               9003876
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.00000 0.00000 0.00000
Mg2 0.33333 0.66667 0.01570
O 0.33170 0.33620 0.23960
H 0.30000 0.36280 0.45250
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004000
