#------------------------------------------------------------------------------
#$Date: 2010-04-11 07:25:02 +0300 (Sun, 11 Apr 2010) $
#$Revision: 1079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013386.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_9013386
loop_
_publ_author_name
'Buick, I. S.'
'Grew, E. S.'
'Armbruster, T.'
'Medenbach, O.'
'Yates, M.'
'Bebout, G.'
'Clarke, G.'
_publ_section_title
;
 Boromullite, Al9BSi2O19, a new mineral from granulite-facies metapelites, Mount
 Safford, central Australia: a natural analogue of a synthetic "boron-mullite"
 Locality: Mount Safford, central Australia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              935
_journal_page_last               950
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Al4.5 B0.5 O9.5 Si'
_chemical_name_mineral           Boromullite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7168
_cell_length_b                   15.023
_cell_length_c                   7.675
_cell_volume                     659.156
_exptl_crystal_density_diffrn    3.093
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6876'
_[local]_cod_chemical_formula_sum_orig 'Al4.5 B.5 Si O9.5'
_cod_database_code               9013386
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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
Al1 0.25440 0.12120 0.65360 1.00000 0.01180
Al2Al2 0.00000 0.29800 0.49430 0.50000 0.01270
Al3 0.50000 0.30190 0.49080 0.50000 0.01190
Al4 0.50000 0.05420 0.32140 1.00000 0.01660
Al6 0.50000 0.24350 0.34690 0.50000 0.00880
B5 0.00000 0.01400 0.38300 0.50000 0.02400
Si2Al2 0.00000 0.29800 0.49430 0.50000 0.01270
Si5 0.00000 0.04870 0.31010 0.50000 0.00630
O1 0.00000 0.19440 0.59060 1.00000 0.00940
O2 0.50000 0.18250 0.55100 1.00000 0.02200
O3 0.24050 0.31120 0.36920 1.00000 0.02210
O4 0.22520 0.05720 0.43590 1.00000 0.01050
O5 0.50000 0.04830 0.72700 1.00000 0.01000
O6 0.00000 -0.04920 0.24510 1.00000 0.01060
O7 0.00000 0.35930 0.67850 1.00000 0.03900
O8 0.00000 0.12140 0.16300 0.50000 0.01600