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#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013658.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_9013658
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
;
_journal_name_full               'American Mineralogist'
_journal_page_first              950
_journal_page_last               956
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Protoenstatite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.171
_cell_length_b                   8.513
_cell_length_c                   5.254
_cell_volume                     410.194
_exptl_crystal_density_diffrn    3.251
_[local]_cod_chemical_formula_sum_orig 'O3 Si Mg'
_cod_database_code               9013658
_amcsd_database_code             AMCSD#0004954
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.11810 0.09470 0.07920
O2 0.37580 0.25190 0.06970
O3 0.34930 0.97630 0.29280
Si 0.29130 0.09200 0.06790
Mg1 0.00000 0.09440 0.75000
Mg2 0.00000 0.26660 0.25000