#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017812.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_9017812
loop_
_publ_author_name
'Zhang, L.'
'Meng, Y.'
'Dera, P.'
'Yang, W.'
'Mao, W. L.'
'Mao, H.-K.'
_publ_section_title
;
 Single-crystal structure determination of (Mg,Fe)SiO3 postperovskite
 Note: P = 120 GPa
;
_journal_name_full
'Proceedings of the National Academy of Sciences'
_journal_page_first              6292
_journal_page_last               6295
_journal_volume                  110
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.07 Mg0.93 O3 Si'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.466
_cell_length_b                   8.130
_cell_length_c                   6.108
_cell_volume                     122.457
_database_code_amcsd             0019942
_diffrn_ambient_pressure         1.2e+08
_exptl_crystal_density_diffrn    5.565
_cod_data_source_file            inputs/fixed/downloads/19/19770.cif
_cod_data_source_block           19770
_cod_original_formula_sum        '(Mg.93 Fe.07) Si O3'
_cod_database_code               9017812
_amcsd_formula_title             Mg.93Fe.07SiO3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
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 0.00000 0.25600 0.25000 0.93000 0.01000
Fe 0.00000 0.25600 0.25000 0.07000 0.01000
Si 0.00000 0.00000 0.00000 1.00000 0.00800
O1 0.00000 0.92900 0.25000 1.00000 0.02200
O2 0.00000 0.63900 0.43700 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019942
