data_PCOD6100049
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100049 R =  0.0077
Probable space group: P 42 3 2
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    4
_cell_length_a         16.2156
_cell_length_b         16.2156
_cell_length_c         16.2156
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4263.82
_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      0.21505   0.06605   0.22060
B2      0.78779   0.93961   0.22877
B3      0.78180   0.05742   0.78871
B4      0.22234   0.94501   0.77828
B5      0.22364   0.21711   0.06270
B6      0.21542   0.78693   0.93667
B7      0.77398   0.78607   0.06570
B8      0.78054   0.21869   0.93777
B9      0.05693   0.22299   0.21328
B10      0.93686   0.22490   0.77929
B11      0.06104   0.78921   0.77551
B12      0.93854   0.78185   0.21645
B13      0.56025   0.71721   0.28049
B14      0.44018   0.28812   0.28259
B15      0.55574   0.28453   0.72383
B16      0.43800   0.71724   0.72559
B17      0.72087   0.71584   0.44281
B18      0.28808   0.72538   0.55774
B19      0.28319   0.27716   0.43868
B20      0.71228   0.27813   0.56232
B21      0.71911   0.56005   0.28509
B22      0.72061   0.43393   0.71915
B23      0.28344   0.56592   0.71548
B24      0.28237   0.44098   0.27763
Al25      0.24824   0.25360   0.25085
Al26     -0.24805  -0.24991   0.25607
Al27     -0.25732   0.23929  -0.25300
Al28      0.24878  -0.24572  -0.25325
B29      0.44037   0.44424   0.23826
B30     -0.43836  -0.43828   0.23903
B31     -0.43626   0.44447  -0.24142
B32      0.44037  -0.44059  -0.23995
B33      0.26751   0.43899   0.44185
B34      0.25977  -0.43579  -0.44570
B35     -0.24445  -0.44389   0.44269
B36     -0.24395   0.43703  -0.43784
B37      0.44314   0.24726   0.43821
B38     -0.45159   0.26227  -0.43595
B39      0.44643  -0.24945  -0.43567
B40     -0.44250  -0.26807   0.44164
B41      0.94540   0.93837   0.26257
B42      0.05327   0.06669   0.25148
B43      0.94412   0.06811   0.75210
B44      0.06356   0.95024   0.74559
B45      0.93426   0.75725   0.05479
B46      0.05527   0.76078   0.93712
B47      0.06259   0.25244   0.05493
B48      0.94048   0.25556   0.93859
B49      0.74633   0.94488   0.06983
B50      0.74545   0.06140   0.94840
B51      0.25866   0.94443   0.93701
B52      0.25331   0.05770   0.06199
O1      0.25222   0.13628   0.25069
O2      0.13633   0.04989   0.24782
O3      0.23549   0.03880   0.14284
O4      0.86345   0.95991   0.26151
O5      0.77022   0.96361   0.14915
O6      0.75300   0.86726   0.25623
O7      0.86362   0.04730   0.76849
O8      0.75837   0.03806   0.86799
O9      0.74186   0.12238   0.75121
O10      0.14530   0.97121   0.75370
O11      0.24722   0.96740   0.85629
O12      0.25046   0.87138   0.74681
O13      0.25351   0.25250   0.13373
O14      0.14455   0.23730   0.03907
O15      0.25210   0.13998   0.04130
O16      0.13604   0.76962   0.96139
O17      0.24768   0.86272   0.95705
O18      0.24323   0.75346   0.86390
O19      0.85186   0.76714   0.03741
O20      0.74348   0.86315   0.04715
O21      0.74886   0.75101   0.13889
O22      0.85885   0.24413   0.95908
O23      0.75520   0.14339   0.96801
O24      0.74601   0.24328   0.86433
O25      0.13107   0.24880   0.24566
O26      0.02827   0.14602   0.23504
O27      0.03717   0.25148   0.13588
O28      0.96937   0.14868   0.76024
O29      0.95693   0.25723   0.85523
O30      0.86003   0.23964   0.74649
O31      0.04222   0.86840   0.75137
O32      0.03841   0.76661   0.85419
O33      0.13161   0.75520   0.74266
O34      0.96460   0.85803   0.24364
O35      0.95718   0.76055   0.13643
O36      0.86907   0.74878   0.25216
O37      0.63488   0.75185   0.25971
O38      0.54090   0.64392   0.24222
O39      0.53332   0.72719   0.36051
O40      0.36519   0.25795   0.25686
O41      0.46398   0.36427   0.25361
O42      0.46825   0.26380   0.35891
O43      0.62548   0.24231   0.74831
O44      0.54261   0.36237   0.75513
O45      0.52669   0.26877   0.64561
O46      0.36585   0.75283   0.75239
O47      0.46029   0.64196   0.75785
O48      0.46228   0.73466   0.64604
O49      0.75577   0.74969   0.37327
O50      0.74561   0.63743   0.46431
O51      0.64009   0.73648   0.45944
O52      0.25303   0.75348   0.62973
O53      0.27060   0.64575   0.53373
O54      0.36536   0.75565   0.53961
O55      0.24264   0.25395   0.36788
O56      0.27264   0.35752   0.46448
O57      0.35961   0.24238   0.45212
O58      0.74275   0.23658   0.62985
O59      0.74351   0.35502   0.54416
O60      0.63070   0.26404   0.54352
O61      0.75058   0.63302   0.25534
O62      0.64012   0.53925   0.26187
O63      0.74616   0.53446   0.36130
O64      0.74383   0.35652   0.74478
O65      0.64514   0.46365   0.74425
O66      0.74954   0.46006   0.64358
O67      0.24898   0.63695   0.74666
O68      0.35938   0.54028   0.74358
O69      0.26102   0.54372   0.63665
O70      0.24415   0.37072   0.24933
O71      0.35771   0.46219   0.24446
O72      0.26988   0.45914   0.35952
O73      0.49864   0.50530   0.24279
O74     -0.49743   0.50257  -0.24839
O75      0.27121   0.50195   0.49813
O76     -0.25003  -0.50427   0.50167
O77      0.49126   0.27334   0.50272
O78      0.50227  -0.27352  -0.49463
O79      1.00028   1.00087   0.24650
O80      1.00383   0.00849   0.75926
O81      0.99268   0.76363  -0.00602
O82      0.00376   0.24676  -0.00585
O83      0.75317   1.00389   0.00978
O84      0.24957   1.00053   0.99984
#
#_symmetry_space_group_name_H-M  P 42 3 2
#_symmetry_Int_Tables_number  208
#
#   Coordination Sequence :
#
# PCOD6100049 AlB12O21        R =  0.0077  208
#   3
#  24  4 24
#    3   7   8  10  18  17  21  24  30   0
#    6   6   6  12  18  24  18  18  36   0
#    3   5   9  13  12  15  21  27  33   0
#
#_framework_density   12.20
#
