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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/39/9003988.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_9003988
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
 Sample: P = 5.750 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              319
_journal_page_last               326
_journal_paper_doi               10.2138/am.2006.1875
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Okkamitiya Sabaragamuiwa province, Sri Lanka'
_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                   7.39939
_cell_length_b                   7.5576
_cell_length_c                   5.73421
_cell_volume                     320.666
_database_code_amcsd             0004112
_diffrn_ambient_pressure         5.75e+06
_exptl_crystal_density_diffrn    3.357
_cod_original_formula_sum        'Al2 Si O5'
_cod_database_code               9003988
loop_
_space_group_symop_operation_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
_atom_site_U_iso_or_equiv
Al1 0.00000 0.00000 0.00000 0.00355
Al2 0.14001 0.33780 0.25000 0.00393
Si 0.15466 0.33630 0.75000 0.00355
OA 0.36390 0.41420 0.75000 0.00519
OB 0.35450 0.44520 0.25000 0.00532
OC 0.47380 0.00470 0.75000 0.01077
OD 0.12750 0.21620 0.51540 0.00595