#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000711.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_9000711
loop_
_publ_author_name
'Winter, J. K.'
'Ghose, S.'
_publ_section_title
;
 Thermal expansion and high-temperature crystal chemistry of the Al2SiO5
 polymorphs
 T = 400 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              573
_journal_page_last               586
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_mineral           Sillimanite
_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                   7.4932
_cell_length_b                   7.7035
_cell_length_c                   5.7872
_cell_volume                     334.060
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    3.222
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_724'
_[local]_cod_chemical_formula_sum_orig 'Al2 Si O5'
_cod_database_code               9000711
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 0.00000 0.00000 0.00000
Al2 0.14150 0.34550 0.25000
Si 0.15280 0.34070 0.75000
O1 0.35980 0.40990 0.75000
O2 0.35670 0.43510 0.25000
O3 0.47710 0.00120 0.75000
O4 0.12490 0.22410 0.51460
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
Al1 0.00683 0.01082 0.01035 -0.00029 -0.00044 -0.00023
Al2 0.00740 0.01142 0.01137 -0.00029 0.00000 0.00000
Si 0.00683 0.00962 0.01052 -0.00117 0.00000 0.00000
O1 0.00683 0.01533 0.01374 -0.00292 0.00000 0.00000
O2 0.00768 0.01593 0.01289 -0.00351 0.00000 0.00000
O3 0.01934 0.02104 0.02613 -0.01053 0.00000 0.00000
O4 0.01451 0.01172 0.01103 -0.00351 -0.00044 -0.00045