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#$Date: 2024-04-25 16:59:02 +0200 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/50/9005086.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_9005086
loop_
_publ_author_name
'Garsche, M.'
'Tillmanns, E.'
'Almen, H.'
'Schneider, H.'
'Kupcik, V.'
_publ_section_title
;
 Incorporation of chromium into aluminium borate
 9Al2O3*2B2O3 (A9B2)
 Sample: Single crystal structure refinement of AgB2+Cr
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              793
_journal_page_last               808
_journal_paper_doi               10.1127/ejm/3/5/0793
_journal_volume                  3
_journal_year                    1991
_chemical_formula_sum            'Al4.8 B1.04 Cr0.16 O9'
_chemical_name_mineral           'Aluminium Borate'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.71
_cell_length_b                   15.07
_cell_length_c                   5.70
_cell_formula_units_Z            4
_cell_volume                     662.281
_database_code_amcsd             0006431
_exptl_crystal_density_diffrn    2.939
_cod_original_formula_sum        'B1.04 Al4.8 Cr.16 O9'
_cod_database_code               9005086
_amcsd_formula_title             'Aluminium Borate'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
x,y,-z
x,1/2+y,1/2-z
1/2+x,-y,-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
B 0.72600 0.01600 0.00000 1.00000 0.00836
Al1 0.50000 0.38370 0.24810 0.90000 0.00570
Cr1 0.50000 0.38370 0.24810 0.08000 0.00570
B1 0.50000 0.38370 0.24810 0.02000 0.00570
Al2 0.68770 0.24470 0.50000 1.00000 0.00785
Al3 0.68490 0.05630 0.50000 1.00000 0.00418
Al4 0.83530 0.29700 0.00000 1.00000 0.00481
O1 0.78500 0.04830 0.21100 1.00000 0.00988
O2 0.70500 0.31000 0.24400 1.00000 0.00823
O3 0.53700 0.14950 0.50000 1.00000 0.00988
O4 0.93700 0.19260 0.00000 1.00000 0.00861
O5 0.86900 0.17020 0.50000 1.00000 0.00937
O6 0.57300 0.45540 0.00000 1.00000 0.00608
O7 0.59900 0.45370 0.50000 1.00000 0.00811
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006431
