data_PCOD6100578
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100578 R =  0.0072
Probable space group: P 63/M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         16.7298
_cell_length_b         16.7298
_cell_length_c          8.5879
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2081.60
_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      0.67206   0.33960   0.26129
Al2      0.32278   0.67007   0.73526
B3      0.40031   0.57236  -0.04752
B4     -0.58071  -0.15542  -0.05080
B5      0.15371  -0.40834  -0.04400
B6     -0.46998  -0.63989   0.46829
B7      0.64272   0.17437   0.46588
B8     -0.16484   0.47897   0.47135
B9     -0.41467  -0.57260   0.04512
B10      0.58269   0.16604   0.04095
B11     -0.15525   0.43298   0.04563
B12      0.45458   0.63284   0.52776
B13     -0.64798  -0.16576   0.52192
B14      0.15706  -0.47315   0.52910
B15     -0.03562   0.55251   0.25015
B16     -0.53886  -0.58003   0.24462
B17      0.57558   0.04366   0.24388
B18      0.03739  -0.53464  -0.24331
B19      0.51917   0.56837  -0.25034
B20     -0.58291  -0.03797  -0.25329
B21     -0.55408  -0.13638   0.25108
B22      0.14126  -0.40425   0.25564
B23      0.39932   0.53919   0.25385
B24      0.55057   0.14039  -0.26011
B25     -0.13620   0.41613  -0.25205
B26     -0.41668  -0.55110  -0.25513
O1      0.69104   0.25696   0.38748
O2      0.59344   0.23858   0.13063
O3      0.75221   0.43912   0.39324
O4      0.77485   0.36492   0.13300
O5      0.57022   0.31762   0.38951
O6      0.64821   0.41951   0.13716
O7      0.42004   0.68112   0.60528
O8      0.23778   0.56789   0.61329
O9      0.34077   0.58933   0.86753
O10      0.30715   0.75200   0.60209
O11      0.22371   0.65569   0.86358
O12      0.40764   0.77242   0.85741
O13      0.46672   0.56124  -0.12218
O14      0.40054   0.57792   0.11209
O15     -0.58256  -0.08220  -0.11914
O16     -0.59316  -0.16848   0.10708
O17      0.08059  -0.48289  -0.11369
O18      0.17237  -0.41137   0.11106
O19     -0.51430  -0.60448   0.38207
O20     -0.43883  -0.60562   0.61465
O21      0.60677   0.09486   0.37839
O22      0.60333   0.17191   0.60747
O23     -0.08556   0.53041   0.38628
O24     -0.15893   0.44225   0.61103
O25     -0.48746  -0.56985   0.11363
O26     -0.41609  -0.58787  -0.11229
O27      0.57084   0.08701   0.11113
O28      0.59079   0.17540  -0.11791
O29     -0.08015   0.50398   0.11822
O30     -0.16572   0.43356  -0.11304
O31      0.41755   0.59066   0.38763
O32      0.50226   0.60041   0.61317
O33     -0.61086  -0.16504   0.37907
O34     -0.61023  -0.08619   0.60894
O35      0.15997  -0.44513   0.37811
O36      0.07711  -0.50339   0.61312
O37      0.05891   0.59558   0.25866
O38     -0.59063  -0.53747   0.25401
O39      0.52420  -0.05077   0.25564
O40     -0.05712  -0.58979  -0.24406
O41      0.56717   0.52177  -0.25600
O42     -0.52959   0.05652  -0.26159
#
#_symmetry_space_group_name_H-M  P 63/M
#_symmetry_Int_Tables_number  176
#
#   Coordination Sequence :
#
# PCOD6100578 AlB12O21        R =  0.0072  176
#   4
#   2 12  6  6
#    6   9  15  20  18  36  48  68  72   0
#    3   8  12  18  27  29  47  55  65   0
#    3   5  10  20  28  34  38  48  68   0
#    3   6  13  18  26  36  34  52  74   0
#
#_framework_density   12.49
#
