data_PCOD6100715
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100715 R =  0.0091
Probable space group: P 63 2 2
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         14.6352
_cell_length_b         14.6352
_cell_length_c         11.6276
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2156.84
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.15221   0.33941   0.23464
B2      0.65268   0.82040   0.23966
B3      0.16239   0.81310   0.25739
B4      0.84332   0.64865   0.73139
B5      0.35117   0.18695   0.74432
B6      0.85323   0.18885   0.74738
B7     -0.00932   0.17255   0.61115
B8     -0.16633  -0.20568   0.60626
B9      0.20915   0.03255   0.60979
B10      0.01637  -0.19422   1.11447
B11      0.17313   0.19410   1.10981
B12     -0.20595  -0.03478   1.10025
B13      0.16939  -0.03258  -0.61046
B14     -0.20315  -0.16621  -0.60688
B15      0.02210   0.19651  -0.61935
B16     -0.16602   0.03095  -0.11682
B17      0.20618   0.18263  -0.11292
B18     -0.02772  -0.21243  -0.10864
B19      0.27347   0.54639   0.28619
B20     -0.55785  -0.28600   0.27611
B21      0.27634  -0.28723   0.23881
B22     -0.27748  -0.55671  -0.20873
B23      0.56194   0.27137  -0.23836
B24     -0.26562   0.28204  -0.22917
Al25     -0.00280  -0.00763   0.24276
Al26      0.00712  -0.00741  -0.24343
O1      0.22623   0.44403   0.24850
O2      0.07954   0.28894   0.32061
O3      0.17675   0.27856   0.16547
O4      0.54481   0.75834   0.24017
O5      0.71006   0.81884   0.33224
O6      0.70211   0.89005   0.15104
O7      0.22473   0.76777   0.25779
O8      0.17599   0.88541   0.34070
O9      0.09149   0.79182   0.16974
O10      0.82439   0.70156   0.64555
O11      0.91146   0.70510   0.81882
O12      0.76949   0.54483   0.75075
O13      0.29647   0.11738   0.65706
O14      0.29622   0.20688   0.82665
O15      0.45409   0.21341   0.76385
O16      0.92646   0.20265   0.66521
O17      0.82887   0.11109   0.82761
O18      0.79503   0.23868   0.74063
O19      0.01700   0.20061   0.49829
O20      0.00959   0.09757   0.65800
O21     -0.21124  -0.20190   0.50391
O22     -0.09729  -0.11378   0.66142
O23      0.20981   0.00447   0.49715
O24      0.11452  -0.00980   0.66704
O25     -0.01319  -0.23057   1.00403
O26     -0.00392  -0.11851   1.15652
O27      0.21537   0.21020   1.00113
O28      0.09920   0.09338   1.14113
O29     -0.20721   0.00211   0.99217
O30     -0.11213  -0.01530   1.14796
O31      0.10689   0.00057  -0.66274
O32     -0.10517  -0.10879  -0.65581
O33     -0.00274   0.10273  -0.67129
O34     -0.10033  -0.00425  -0.15507
O35      0.11181   0.10019  -0.14939
O36      0.00446  -0.11128  -0.14350
O37      0.22638   0.60580   0.26103
O38      0.38228   0.60598   0.28988
O39     -0.61537  -0.23743   0.24973
O40     -0.22238  -0.61054  -0.21475
O41     -0.38529  -0.62080  -0.22098
O42      0.62582   0.22696  -0.24007
#
#_symmetry_space_group_name_H-M  P 63 2 2
#_symmetry_Int_Tables_number  182
#
#   Coordination Sequence :
#
# PCOD6100715 AlB12O21        R =  0.0091  182
#   4
#   6 12  6  2
#    3   5  10  18  22  36  54  62  78 108
#    3   8  13  15  22  33  48  69  90 105
#    3   4   7  14  30  44  48  56  78 104
#    6   9  11  18  24  32  48  72  98 120
#
#_framework_density   12.05
#
