#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001567.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_9001567
loop_
_publ_author_name
'Balzar, D.'
'Ledbetter, H.'
_publ_section_title
;
 Crystal structure and compressibility of 3:2 mullite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1192
_journal_page_last               1196
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al2.25 O4.871 Si0.75'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.54336
_cell_length_b                   7.69176
_cell_length_c                   2.88402
_cell_volume                     167.336
_exptl_crystal_density_diffrn    3.170
_[local]_cod_chemical_formula_sum_orig 'Al2.25 Si.75 O4.871'
_cod_database_code               9001567
_amcsd_database_code             AMCSD#0001617
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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_occupancy
_atom_site_U_iso_or_equiv
Al 0.00000 0.00000 0.00000 1.00000 0.00291
Al1 0.14850 0.34070 0.50000 0.52500 0.00304
Si1 0.14850 0.34070 0.50000 0.34200 0.00304
Al2 0.26100 0.20730 0.50000 0.10000 ?
Si2 0.26100 0.20730 0.50000 0.03300 ?
O1 0.35770 0.42350 0.50000 1.00000 0.02685
O2 0.50000 0.00000 0.50000 0.47500 0.02609
O3 0.46350 0.04650 0.50000 0.19800 0.05737
O4 0.12650 0.21970 0.00000 1.00000 0.02736