#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000713.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000713
loop_
_publ_author_name
'Winter J K'
'Ghose S'
_publ_section_title
;
 Thermal expansion and high-temperature crystal chemistry of the Al2SiO5
 polymorphs
 T = 800 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 Si O5'
_chemical_name_mineral           Sillimanite
_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                   7.4998
_cell_length_b                   7.7255
_cell_length_c                   5.7978
_cell_volume                     335.923
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 0.14120 0.34610 0.25000
Si 0.15230 0.34100 0.75000
O1 0.35940 0.41000 0.75000
O2 0.35700 0.43520 0.25000
O3 0.47770 0.00050 0.75000
O4 0.12470 0.22500 0.51450
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 0.01140 0.01603 0.01345 0.00000 -0.00044 -0.00023
Al2 0.01225 0.01633 0.01447 -0.00088 0.00000 0.00000
Si 0.01054 0.01421 0.01362 -0.00176 0.00000 0.00000
O1 0.01140 0.02177 0.01822 -0.00558 0.00000 0.00000
O2 0.01140 0.02207 0.01703 -0.00499 0.00000 0.00000
O3 0.02935 0.02993 0.03661 -0.01673 0.00000 0.00000
O4 0.02223 0.01693 0.01413 -0.00558 -0.00088 -0.00045