#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/09/9010910.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_9010910
loop_
_publ_author_name
'Kojitani, H.'
'Katsura, T.'
'Akaogi, M.'
_publ_section_title
;Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation
 by Rietveld analysis Sample: Stoichiometric with XAl = 0.05
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              257
_journal_page_last               267
_journal_paper_doi               10.1007/s00269-007-0144-z
_journal_volume                  34
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.05 Mg0.975 O3 Si0.975'
_chemical_name_mineral           'Perovskite-type MgSiO3'
_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                   4.7783
_cell_length_b                   4.9327
_cell_length_c                   6.9051
_cell_formula_units_Z            4
_cell_volume                     162.753
_database_code_amcsd             0009080
_exptl_crystal_density_diffrn    4.099
_cod_original_formula_sum        'Mg.975 Al.05 Si.975 O3'
_cod_database_code               9010910
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg 0.98480 0.05560 0.25000 0.97500 0.00874
Al 0.98470 0.05480 0.25000 0.02500 0.00874
Si 0.00000 0.50000 0.00000 0.97500 0.00963
Al 0.00000 0.50000 0.00000 0.02500 0.00963
O1 0.10580 0.46400 0.25000 1.00000 0.01140
O2 0.69440 0.29860 0.05290 1.00000 0.01140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009080
