#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002204.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_9002204
loop_
_publ_author_name
'Peacor, D. R.'
'Rouse, R. C.'
'Grew, E. S.'
_publ_section_title
;
 The crystal structure of boralsilite and its relation to a family of
 boroaluminosilicates, sillimanite, and andalusite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1152
_journal_page_last               1161
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al8 B3 O18.525 Si'
_chemical_name_mineral           Boralsilite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.96
_cell_angle_gamma                90
_cell_length_a                   14.767
_cell_length_b                   5.574
_cell_length_c                   15.079
_cell_formula_units_Z            4
_cell_volume                     1240.445
_database_code_amcsd             0002272
_exptl_crystal_density_diffrn    3.067
_cod_original_formula_sum        'Al8 Si B3 O18.525'
_cod_database_code               9002204
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Al1 0.86873 0.00000 0.33837 1.00000 ?
Al2 0.81194 0.00000 0.15838 1.00000 ?
Al3 0.57170 0.00000 0.06951 1.00000 ?
Al4 0.67697 0.00000 0.34140 1.00000 ?
Al5 0.00396 0.74670 0.24322 1.00000 ?
Al6 0.25000 0.25000 0.00000 1.00000 ?
Al7 0.25000 0.25000 0.50000 1.00000 ?
Si 0.42541 0.00000 0.41917 1.00000 ?
B1 0.10180 0.00000 0.10090 1.00000 ?
B2 0.37740 0.00000 0.11920 1.00000 ?
B3 0.13560 0.00000 0.36330 1.00000 ?
O1 0.76580 0.00000 0.26710 1.00000 ?
O2 0.79650 0.00000 0.43400 1.00000 ?
O3 0.92440 0.00000 0.22140 1.00000 ?
O4 0.93550 0.73870 0.35730 1.00000 ?
O5 0.00000 0.50000 0.50000 1.00000 ?
O6 0.32340 0.00000 0.45840 1.00000 ?
O7 0.82080 0.71510 0.10630 1.00000 ?
O8 0.69730 0.00000 0.06130 1.00000 ?
O9 0.06800 0.78430 0.13330 1.00000 ?
O10A 0.44440 0.00000 0.04940 0.95000 ?
O10B 0.00000 0.50000 0.00000 0.15000 0.03420
O11 0.66780 0.28770 0.39910 1.00000 ?
O12 0.57570 0.00000 0.28120 1.00000 ?
O13 0.43130 0.00000 0.20050 1.00000 ?
O14 0.07670 0.00000 0.29270 1.00000 ?
O15 0.83140 0.00000 0.95940 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002272
