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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013660.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_9013660
loop_
_publ_author_name
'Jahn, S.'
'Martonak, R.'
_publ_section_title
;Phase behavior of protoenstatite at high pressure studied by atomistic
 simulations Locality: theoretical structure Note: modelled high-pressure
 phase at P = 0 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              950
_journal_page_last               956
_journal_paper_doi               10.2138/am.2009.3118
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'theoretical structure'
_chemical_formula_structural     MgSiO3
_chemical_formula_sum            'Mg O3 Si'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.039
_cell_length_b                   8.695
_cell_length_c                   5.089
_cell_formula_units_Z            8
_cell_volume                     399.965
_database_code_amcsd             0004957
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.334
_cod_original_formula_sum        'O3 Si Mg'
_cod_database_code               9013660
_amcsd_formula_title             MgSiO3
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.12100 0.08640 0.05890
O2 0.37690 0.24600 0.10560
O3 0.35780 0.96090 0.27600
O4 0.87840 0.90870 0.87510
O5 0.62140 0.76030 0.95870
O6 0.64640 0.95170 0.56220
Si1 0.29670 0.08870 0.06840
Si2 0.70190 0.91040 0.86200
Mg1 0.99750 0.09610 0.71600
Mg2 0.00600 0.26270 0.21510
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004957
