#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000716.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_9000716
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           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                   7.8355
_cell_length_b                   7.9289
_cell_length_c                   5.5611
_cell_volume                     345.494
_database_code_amcsd             0000729
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    3.115
_cod_original_formula_sum        'Al2 Si O5'
_cod_database_code               9000716
loop_
_space_group_symop_operation_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_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 0.01617 0.01465 0.00627 0.00472 0.00000 0.00000
Al2 0.00653 0.01178 0.00846 -0.00031 0.00000 0.00000
Si 0.00622 0.01051 0.00721 0.00000 0.00000 0.00000
Oa 0.00809 0.01433 0.00893 -0.00283 0.00000 0.00000
Ob 0.00715 0.01242 0.02554 0.00063 0.00000 0.00000
Oc 0.01244 0.01210 0.00862 -0.00189 0.00000 0.00000
Od 0.01182 0.01656 0.00909 -0.00252 -0.00243 0.00246
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 0.00000 0.00000 0.24190
Al2 0.37130 0.13960 0.50000
Si 0.24610 0.25340 0.00000
Oa 0.42390 0.36410 0.00000
Ob 0.10320 0.40040 0.00000
Oc 0.42430 0.36290 0.50000
Od 0.23200 0.13560 0.23920
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000729