data_PCOD6100053
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100053 R =  0.0093
Probable space group: P 43 3 2
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    4
_cell_length_a         16.5577
_cell_length_b         16.5577
_cell_length_c         16.5577
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4539.41
_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      0.62973   0.62265   0.62555
Al2      0.86882   0.37857   0.12141
Al3      0.36291   0.12090   0.87817
Al4      0.12312   0.87298   0.37439
B5      0.59616   0.60324   0.44150
B6     -0.10349  -0.59625   0.93176
B7     -0.59470   1.10108   0.05916
B8      1.09166  -0.09550  -0.43981
B9      0.43959   0.59336   0.60122
B10      0.93716  -0.09268  -0.60728
B11      0.05393  -0.59098   1.09138
B12     -0.45064   1.08184  -0.09484
B13      0.59716   0.43878   0.59116
B14     -0.60368   0.93497  -0.09411
B15      1.08559   0.05596  -0.58939
B16     -0.10009  -0.43812   1.08835
B17      0.83742   0.34433  -0.69310
B18     -0.35359  -0.34856  -0.18863
B19      0.35186  -0.83842   0.69431
B20     -0.83571   0.84018   0.19220
B21      0.83836   0.19204  -0.85238
B22     -0.83847   0.68693   0.34832
B23     -0.33632  -0.19232  -0.34892
B24      0.33680  -0.69037   0.84809
B25      0.68234   0.35766  -0.84400
B26      0.18036  -0.84199   0.84249
B27     -0.68846   0.85289   0.34696
B28     -0.18515  -0.34462  -0.33933
B29      0.86025   0.18759  -0.69409
B30     -0.36462  -0.19173  -0.19388
B31     -0.86422   0.68206   1.19222
B32      1.38919   0.31436   0.69934
B33     -0.68031   0.87980   0.19161
B34     -0.19575  -0.35118  -0.17792
B35      1.19248  -0.85486   0.68383
B36      0.68350   1.38633   0.31011
B37      0.17928  -0.68451   0.86808
B38     -0.18423  -0.19565  -0.38955
B39      0.68069   1.19693  -0.86507
B40      0.31958   0.69440   1.36626
B41      0.44012   0.63068   0.44611
B42      0.05488  -0.61124   0.93152
B43     -0.06824  -1.10681  -0.44724
B44     -0.43966   1.12554  -0.94339
B45      1.13052  -0.94373  -0.43550
B46     -1.13809  -0.44535  -0.06879
B47     -0.60546   0.93858   0.06454
B48      0.60467   0.44137   0.43497
B49     -0.45258  -0.06860  -1.14265
B50     -0.94233  -0.43492   1.11590
B51      0.43912   0.43805   0.61907
B52      0.93071   0.06219  -0.62985
O1      0.62999   0.63266   0.51134
O2      0.51521   0.61622   0.62656
O3      0.63583   0.50845   0.61500
O4      0.62926   0.61209   0.74002
O5      0.62338   0.73678   0.63484
O6      0.74422   0.62743   0.62685
O7      0.87118   0.37192   0.23613
O8      0.86511   0.26403   0.11591
O9      0.75431   0.38442   0.12406
O10      0.86760   0.38285   0.00684
O11      0.98374   0.37467   0.11985
O12      0.87423   0.49313   0.12745
O13      0.36702   0.11776   0.76360
O14      0.36437   0.23569   0.87430
O15      0.24818   0.12331   0.87576
O16      0.36176   0.12633   0.99296
O17      0.47785   0.11692   0.88128
O18      0.35992   0.00624   0.88310
O19      0.12823   0.87282   0.25954
O20      0.12728   0.75824   0.37413
O21      0.23795   0.87791   0.37650
O22      0.12013   0.87233   0.48909
O23      0.00834   0.87103   0.36933
O24      0.11815   0.98787   0.37559
O25      0.51969   0.63058   0.42300
O26      0.61163   0.52342   0.42401
O27     -0.02549  -0.61750   0.91129
O28     -0.13022  -0.52281   0.90306
O29     -0.60145   1.02038   0.07818
O30     -0.52032   1.13560   0.07362
O31      1.12521  -0.02382  -0.41411
O32      1.01105  -0.10774  -0.42288
O33      0.41860   0.62063   0.52544
O34      0.41315   0.51701   0.62148
O35      0.91398  -0.01874  -0.63814
O36      0.91465  -0.10740  -0.52847
O37      0.07367  -0.60745   1.01230
O38      0.07560  -0.51587   1.12008
O39     -0.41940   1.10314  -0.02079
O40     -0.42737   1.00899  -0.12729
O41      0.60974   0.41310   0.51293
O42      0.52127   0.42587   0.62252
O43     -0.61098   0.91242  -0.01414
O44     -0.53327   0.91426  -0.13309
O45      1.01004   0.08115  -0.61272
O46      1.11163   0.07736  -0.51346
O47     -0.02155  -0.41375   1.10183
O48     -0.13028  -0.42741   1.01167
O49      0.85560   0.26661  -0.66908
O50      0.76369   0.37584  -0.67116
O51     -0.38410  -0.27150  -0.18038
O52     -0.27638  -0.35923  -0.15954
O53      0.27277  -0.84039   0.66816
O54      0.39225  -0.76669   0.68206
O55     -0.76016   0.86779   0.17143
O56     -0.85574   0.76200   0.17171
O57      0.86500   0.17322  -0.77584
O58      0.75952   0.17146  -0.86923
O59     -0.86115   0.66119   0.27247
O60     -0.75995   0.67107   0.37072
O61     -0.33749  -0.16903  -0.26914
O62     -0.26551  -0.17888  -0.39056
O63      0.26002  -0.66480   0.86752
O64      0.36945  -0.66274   0.77675
O65      0.66404   0.27800  -0.85914
O66      0.65964   0.38670  -0.76930
O67      0.16048  -0.76538   0.86803
O68      0.16604  -0.85941   0.76243
O69     -0.66265   0.88074   0.27268
O70     -0.66426   0.77582   0.36731
O71     -0.17385  -0.35611  -0.25784
O72     -0.15834  -0.27209  -0.37027
O73      0.87716   0.12393  -0.64356
O74     -0.39936  -0.13187  -0.14805
O75     -0.88874   0.62447   1.13789
O76      1.39171   0.37361   0.64134
O77     -0.62603   0.89156   0.13002
O78     -0.14210  -0.38242  -0.12254
O79      1.14640  -0.88695   0.62267
O80      0.62848   1.39281   0.37189
O81      0.11700  -0.63101   0.88008
O82     -0.12779  -0.13534  -0.39686
O83      0.61929   1.14675  -0.88945
O84      0.38026   0.64277   1.38992
#
#_symmetry_space_group_name_H-M  P 43 3 2
#_symmetry_Int_Tables_number  212
#
#   Coordination Sequence :
#
# PCOD6100053 AlB12O21        R =  0.0093  212
#   3
#   4 24 24
#    6   6   6  12  18  36  42  48  90   0
#    3   7   8  10  20  26  42  58  63   0
#    3   5   9  13  16  27  41  56  69   0
#
#_framework_density   11.46
#
