data_PCOD6103373
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6103373 R =  0.0101
Probable space group: P 2/M
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_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    1
_cell_length_a          8.0605
_cell_length_b         16.2535
_cell_length_c         10.3332
_cell_angle_alpha     90.000
_cell_angle_beta      96.795
_cell_angle_gamma     90.000
_cell_volume          1344.26
_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
Al1     -0.00813   0.50483  -0.00577
B2      0.21143   0.61203  -0.17196
B3     -0.22329   0.61960   0.16407
B4     -0.22363  -0.59876   0.16648
B5      0.21886  -0.60925  -0.16909
B6     -0.45978   0.51196   0.13586
B7      0.43327   0.50077  -0.12106
B8      0.16400   0.50482   0.28291
B9     -0.16845   0.49115  -0.29099
B10     -0.00429  -0.63464  -0.36924
B11      0.00646  -0.61929   0.37175
B12      0.00102   0.63379   0.36931
B13     -0.01460   0.62276  -0.37684
O1      0.12126   0.58912  -0.07242
O2     -0.13356   0.58662   0.07119
O3      0.14544   0.50159   0.14879
O4     -0.16287   0.50712  -0.15965
O5     -0.13710   0.42124   0.06389
O6      0.11893   0.42365  -0.08302
O7      0.35537   0.56832  -0.18322
O8      0.11935   0.63856  -0.28501
O9     -0.37840   0.58485   0.17051
O10     -0.13614   0.64682   0.27893
O11     -0.13324  -0.62348   0.28135
O12     -0.37242  -0.55855   0.17481
O13      0.14197  -0.63878  -0.28596
O14      0.37546  -0.57470  -0.16814
O15     -0.54550   0.50818   0.01290
O16      0.11625   0.57674   0.33902
O17      0.13333   0.43287   0.34658
O18     -0.11312   0.55496  -0.36246
O19     -0.12982   0.41283  -0.32838
O20     -0.00066  -0.64294  -0.50135
O21     -0.00890   0.65152   0.49847
#
#_symmetry_space_group_name_H-M  P 2/M
#_symmetry_Int_Tables_number   10
#
#   Coordination Sequence :
#
# PCOD6103373 AlB12O21        R =  0.0101   10
#   5
#   1  4  2  2  4
#    6   6   6  10  10  20  22  20  24   0
#    3   7   8   9  16  16  21  24  20   0
#    3   5   9  12  11  14  19  24  29   0
#    3   7   7   6  11  13  22  25  20   0
#    3   5   8  10  11  17  22  22  23   0
#
#_framework_density    9.67
#
