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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003990.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_9003990
loop_
_publ_author_name
'Burt, J. B.'
'Ross, N. L.'
'Angel, R. J.'
'Koch, M.'
_publ_section_title
;
 Equations of state and structures of andalusite
 to 9.8 GPa and sillimanite to 8.5 GPa
 Locality: Minas Gerais, Brazil
 Sample: P = .0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              319
_journal_page_last               326
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_mineral           Andalusite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7930
_cell_length_b                   7.89734
_cell_length_c                   5.55583
_cell_volume                     341.928
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.148
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_4113'
_[local]_cod_chemical_formula_sum_orig 'Al2 Si O5'
_cod_database_code               9003990
loop_
_symmetry_equiv_pos_as_xyz
x,y,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,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al1 0.00000 0.00000 0.24180 0.00557
Al2 0.37030 0.13879 0.50000 0.00519
Si 0.24650 0.25237 0.00000 0.00507
OA 0.42240 0.36380 0.50000 0.00545
OB 0.42540 0.36190 0.00000 0.00532
OC 0.10170 0.40120 0.00000 0.00925
OD 0.22920 0.13410 0.23880 0.00659