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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004005.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_9004005
loop_
_publ_author_name
'Sugahara, M.'
'Yoshiasa, A.'
'Komatsu, Y.'
'Yamanaka, T.'
'Bolfan-Casanova N'
'Nakastuka, A.'
'Sasaki, S.'
'Tanaka, M.'
_publ_section_title
;
 Reinvestigation of the MgSiO3 perovskite structure at high pressure
 Sample: P = .0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              533
_journal_page_last               536
_journal_paper_doi               10.2138/am.2006.1980
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     MgSiO3
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Bridgmanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7781
_cell_length_b                   4.9305
_cell_length_c                   6.8990
_cell_formula_units_Z            4
_cell_volume                     162.530
_database_code_amcsd             0004129
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    4.103
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9004005
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-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
Mg 0.00580 0.00520 0.00690 0.00060 0.00000 0.00000
Si 0.00350 0.00340 0.00320 -0.00040 -0.00030 -0.00010
O1 0.00370 0.00370 0.00450 0.00000 0.00000 0.00000
O2 0.00470 0.00500 0.00480 0.00040 0.00060 0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.51410 0.55600 0.25000 0.00595
Si 0.50000 0.00000 0.50000 0.00342
O1 0.10180 0.46650 0.25000 0.00393
O2 0.19620 0.20130 0.55260 0.00481
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004129
