#------------------------------------------------------------------------------
#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003456.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_9003456
loop_
_publ_author_name
'Dobson, D. P.'
'Jacobsen, S. D.'
_publ_section_title
;
 The flux growth of magnesium silicate perovskite single crystals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              807
_journal_page_last               811
_journal_volume                  89
_journal_year                    2004
_chemical_formula_structural     MgSiO3
_chemical_formula_sum            'Mg O3 Si'
_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                   4.7780
_cell_length_b                   4.9298
_cell_length_c                   6.8990
_cell_volume                     162.503
_exptl_crystal_density_diffrn    4.103
_[local]_cod_chemical_formula_sum_orig 'Mg Si O3'
_cod_database_code               9003456
_amcsd_database_code             AMCSD#0003545
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,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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.00770 0.00640 0.01060 0.00050 0.00000 0.00000
Si 0.00550 0.00500 0.00690 -0.00030 0.00020 -0.00010
O1 0.00730 0.00710 0.00750 -0.00010 0.00000 0.00000
O2 0.00690 0.00620 0.00950 0.00090 0.00090 0.00060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.51378 0.55588 0.25000 0.00830
Si 0.50000 0.00000 0.50000 0.00580
O1 0.10189 0.46645 0.25000 0.00730
O2 0.19626 0.20133 0.55258 0.00750