#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/70/9017057.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_9017057
loop_
_publ_author_name
'Bindi, L.'
'Sirotkina, E. A.'
'Bobrov, A. V.'
'Irifune, T.'
_publ_section_title
;
 Chromium solubility in perovskite at high pressure: The structure of
 (Mg1-xCrx)(Si1-xCrx)O3 (with x = 0.07) synthesized at 23 GPa and 1600 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              866
_journal_page_last               869
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr0.138 Mg0.931 O3 Si0.931'
_chemical_name_mineral           Bridgmanite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_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                   4.8213
_cell_length_b                   4.9368
_cell_length_c                   6.9132
_cell_formula_units_Z            4
_cell_volume                     164.547
_database_code_amcsd             0020143
_exptl_crystal_density_diffrn    4.196
_exptl_crystal_pressure_history  'synthesized at 23 GPa'
_exptl_crystal_thermal_history   'synthesized at 23 GPa and 1600 C'
_cod_data_source_file            inputs/fixed/downloads/05/05778.cif
_cod_data_source_block           05778
_cod_original_formula_sum        '(Mg.931 Cr.138) Si.931 O3'
_cod_database_code               9017057
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 0.01930 0.01710 0.01920 0.00000 0.00000 0.00000
Cr1 0.01930 0.01710 0.01920 0.00000 0.00000 0.00000
Cr2 0.02050 0.02010 0.02150 0.00040 0.00000 -0.00020
Si 0.02050 0.02010 0.02150 0.00040 0.00000 -0.00020
O1 0.02300 0.02180 0.02820 0.00160 0.00000 0.00000
O2 0.02500 0.02580 0.02560 -0.00010 0.00030 -0.00030
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
Mg 0.98790 0.07260 0.25000 0.93100 0.01850
Cr1 0.98790 0.07260 0.25000 0.06900 0.01850
Cr2 0.00000 0.50000 0.00000 0.06900 0.02070
Si 0.00000 0.50000 0.00000 0.93100 0.02070
O1 0.10250 0.44780 0.25000 1.00000 0.02430
O2 0.68530 0.31240 0.05000 1.00000 0.02550
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020143
