#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000710.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_9000710
loop_
_publ_author_name
'Winter, J. K.'
'Ghose, S.'
_publ_section_title
;
 Thermal expansion and high-temperature crystal chemistry of the Al2SiO5
 polymorphs
 T = 25 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                   7.4883
_cell_length_b                   7.6808
_cell_length_c                   5.7774
_cell_volume                     332.294
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.239
_[local]_cod_chemical_formula_sum_orig 'Al2 Si O5'
_cod_database_code               9000710
_amcsd_database_code             AMCSD#0000722
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
Al1 0.00256 0.00568 0.00693 -0.00029 0.00000 -0.00022
Al2 0.00341 0.00717 0.00761 -0.00029 0.00000 0.00000
Si 0.00227 0.00568 0.00761 -0.00058 0.00000 0.00000
O1 0.00341 0.00807 0.00930 -0.00146 0.00000 0.00000
O2 0.00341 0.00986 0.00795 -0.00117 0.00000 0.00000
O3 0.00852 0.00986 0.01505 -0.00466 0.00000 0.00000
O4 0.00625 0.00747 0.00744 -0.00146 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 0.00000 0.00000 0.00000
Al2 0.14170 0.34490 0.25000
Si 0.15330 0.34020 0.75000
O1 0.36050 0.40940 0.75000
O2 0.35690 0.43410 0.25000
O3 0.47630 0.00150 0.75000
O4 0.12520 0.22300 0.51450