#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/58/9005870.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_9005870
loop_
_publ_author_name
'Ross, N. L.'
'Hazen, R. M.'
_publ_section_title
;
 Single crystal X-ray diffraction study of MgSiO3 perovskite from 77 to 400 K
 Sample: Crystal 2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              415
_journal_page_last               420
_journal_volume                  16
_journal_year                    1989
_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                   4.7747
_cell_length_b                   4.9319
_cell_length_c                   6.8987
_cell_formula_units_Z            4
_cell_volume                     162.453
_database_code_amcsd             0007452
_exptl_crystal_density_diffrn    4.105
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9005870
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_U_iso_or_equiv
Mg 0.98570 0.05560 0.25000 0.00798
Si 0.00000 0.50000 0.00000 0.00494
O1 0.10370 0.46550 0.25000 0.00570
O2 0.69740 0.29890 0.05380 0.00393
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007452
