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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013101.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_9013101
loop_
_publ_author_name
'Takeuchi, Y.'
'Yamanaka, T.'
'Haga, N.'
'Hirano, M.'
_publ_section_title
;
 High-temperature crystallography of olivines and spinels
 T = 1600 degree C
;
_journal_name_full
'Materials Science of the Earth's Interior, edited by Sunagawa'
_journal_page_first              191
_journal_page_last               231
_journal_volume                  1984
_journal_year                    1984
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_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                   4.834
_cell_length_b                   10.455
_cell_length_c                   6.1147
_cell_volume                     309.034
_diffrn_ambient_temperature      1873.15
_exptl_crystal_density_diffrn    3.024
_[local]_cod_chemical_formula_sum_orig 'Mg2 Si O4'
_cod_database_code               9013101
_amcsd_database_code             AMCSD#0014036
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
Mg1 0.04262 0.06424 0.02747 -0.00205 -0.00299 -0.00939
Mg2 0.05209 0.04209 0.03410 0.00282 0.00000 0.00000
Si 0.02131 0.03212 0.02898 -0.00026 0.00000 0.00000
O1 0.03433 0.05371 0.02462 0.00000 0.00000 0.00000
O2 0.03433 0.03489 0.03599 0.00000 0.00000 0.00000
O3 0.04025 0.05150 0.02841 0.00026 0.00000 0.01231
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.00000 0.00000 0.00000 0.04471
Mg2 0.99460 0.28140 0.25000 0.04293
Si 0.42740 0.09450 0.25000 0.02736
O1 0.76300 0.09100 0.25000 0.03800
O2 0.21900 0.45230 0.25000 0.03521
O3 0.28500 0.16310 0.03920 0.04015