data_PCOD6100020
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB14O24       PCOD6100020 R =  0.0076
Probable space group: P N -3
;
_chemical_formula_sum  "Al B14 O24"
_cell_formula_units_Z    4
_cell_length_a         16.5097
_cell_length_b         16.5097
_cell_length_c         16.5097
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4500.03
_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      0.00043   0.00075  -0.00461
Al2      0.49869   0.50630   0.00791
Al3      0.50000  -0.00208   0.50285
Al4      0.00561   0.50111   0.50165
B5     -0.01596   0.12061   0.14512
B6      0.52503   0.37850   0.14905
B7      0.52169   0.11191   0.35084
B8     -0.01553   0.38807   0.34720
B9      0.14509  -0.02692   0.11444
B10      0.14683   0.51610   0.37471
B11      0.35521   0.51544   0.13220
B12      0.35419  -0.01915   0.38011
B13      0.12184   0.14766  -0.02255
B14      0.37759   0.14222   0.52396
B15      0.12455   0.35530   0.52302
B16      0.38496   0.35454  -0.01357
B17      0.01062  -0.13092  -0.13977
B18      0.48092   0.61910  -0.14370
B19      0.48207  -0.12259   0.64870
B20      0.02441   0.62324   0.64800
B21     -0.15090   0.02151  -0.11438
B22     -0.14487   0.48194   0.61949
B23      0.64474   0.48254  -0.11644
B24      0.64984   0.01882   0.62228
B25     -0.11913  -0.14977   0.01873
B26      0.62091  -0.14821   0.48040
B27     -0.11337   0.64741   0.48165
B28      0.62096   0.64901   0.02063
B29      0.43497   0.45456   0.25701
B30      0.07816   0.03779   0.24510
B31      0.06620   0.47118   0.24261
B32      0.42704   0.03145   0.24859
B33      0.25053   0.42463   0.45596
B34      0.24782   0.07390   0.03962
B35      0.25002   0.07093   0.46694
B36      0.25499   0.42177   0.04656
B37      0.45616   0.23844   0.41848
B38      0.04305   0.25038   0.07398
B39      0.46184   0.24936   0.08085
B40      0.06301   0.26164   0.40573
B41     -0.42418  -0.46014  -0.24697
B42      0.90601   0.93999  -0.23854
B43      0.92539  -0.45339   0.74844
B44     -0.42199   0.96221   0.74982
B45     -0.24509  -0.42475  -0.46055
B46     -0.24988   0.92113   0.96293
B47      0.75070   0.91778  -0.45322
B48      0.75022  -0.42714   0.96331
B49     -0.46079  -0.25076  -0.42584
B50      0.96549  -0.25940   0.94315
B51     -0.45729   0.74946   0.92087
B52      0.96598   0.75213  -0.42511
B53      0.39974   0.39041   0.40059
B54      0.11772   0.10974   0.38399
B55      0.10474   0.39832   0.10187
B56      0.39216   0.10448   0.10829
B57     -0.38878  -0.39180  -0.39154
B58      0.89945   0.89507  -0.39212
B59      0.89774  -0.40007   0.90029
B60     -0.39623   0.89706   0.89547
O1     -0.03271   0.06696   0.08356
O2      0.08446  -0.04392   0.05995
O3      0.07090   0.08428  -0.04080
O4      0.03354  -0.06599  -0.09263
O5     -0.08463   0.04405  -0.06905
O6     -0.06998  -0.08349   0.03044
O7      0.53820   0.43548   0.08960
O8      0.41398   0.54005   0.07817
O9      0.43203   0.42100  -0.03152
O10      0.46019   0.57523  -0.07588
O11      0.58242   0.47051  -0.06251
O12      0.56708   0.59072   0.04607
O13      0.53843   0.06781   0.41966
O14      0.41652  -0.03823   0.43208
O15      0.43125   0.08121   0.54255
O16      0.46158  -0.07298   0.58489
O17      0.58482   0.03359   0.57213
O18      0.56932  -0.08515   0.46309
O19     -0.03049   0.43304   0.41583
O20      0.09310   0.53600   0.43534
O21      0.07017   0.41519   0.54280
O22      0.04227   0.56946   0.58681
O23     -0.08177   0.46572   0.56757
O24     -0.05961   0.58700   0.46114
O25      0.02073   0.08902   0.21304
O26      0.00053   0.19973   0.12466
O27      0.49200   0.40632   0.22031
O28      0.50927   0.29934   0.12771
O29      0.49035   0.07209   0.28454
O30      0.49598   0.19021   0.36362
O31      0.00343   0.42767   0.27624
O32      0.01574   0.31158   0.35876
O33      0.12206  -0.00998   0.19287
O34      0.21117   0.01413   0.08424
O35      0.11817   0.50738   0.29689
O36      0.21324   0.47135   0.39796
O37      0.38044   0.49509   0.20891
O38      0.28961   0.47543   0.10014
O39      0.37232  -0.00498   0.29994
O40      0.28864   0.01947   0.41396
O41      0.20040   0.12765  -0.00277
O42      0.08836   0.21490   0.01368
O43      0.29750   0.12120   0.51340
O44      0.40781   0.20370   0.47661
O45      0.20281   0.38081   0.50849
O46      0.09660   0.29260   0.47545
O47      0.30521   0.36924   0.00601
O48      0.42053   0.28643   0.01847
O49     -0.04334  -0.11451  -0.20129
O50      0.00828  -0.20698  -0.10594
O51      0.51289   0.58037  -0.21022
O52      0.50214   0.69881  -0.13136
O53      0.50180  -0.20133   0.62976
O54      0.52217  -0.08708   0.71262
O55     -0.01383   0.59297   0.71561
O56      0.00873   0.70211   0.62600
O57     -0.13595  -0.00527  -0.19215
O58     -0.21550  -0.01255  -0.07414
O59     -0.21409   0.51245   0.58465
O60     -0.12579   0.50598   0.69690
O61      0.62587   0.49632  -0.19643
O62      0.71499   0.51519  -0.08574
O63      0.63220   0.00426   0.70251
O64      0.71621  -0.01962   0.58957
O65     -0.19809  -0.13516  -0.00395
O66     -0.08521  -0.22313  -0.00158
O67      0.58618  -0.21559   0.51509
O68      0.69949  -0.13020   0.50188
O69     -0.19171   0.62496   0.49923
O70     -0.08302   0.71606   0.51787
O71      0.69886   0.62479   0.00318
O72      0.59022   0.71482  -0.02029
O73      0.41525   0.44177   0.33684
O74      0.11118   0.05854   0.31871
O75      0.09525   0.44766   0.16821
O76      0.40332   0.05130   0.17139
O77      0.32768   0.39712   0.44136
O78      0.32577   0.09615   0.05864
O79      0.17388   0.09542   0.44370
O80      0.17448   0.40320   0.05669
O81      0.44177   0.31854   0.40114
O82      0.05994   0.32829   0.09765
O83      0.43458   0.17601   0.10865
O84      0.08033   0.18406   0.38169
O85     -0.39484  -0.43452  -0.32041
O86      0.90087   0.93907  -0.32155
O87      0.90172  -0.43903   0.82684
O88     -0.40196   0.94665   0.82897
O89     -0.31905  -0.39465  -0.43680
O90     -0.32765   0.90002   0.94247
O91      0.82844   0.89432  -0.43560
O92      0.82839  -0.40476   0.94611
O93     -0.44202  -0.32905  -0.40435
O94      0.94855  -0.33572   0.91463
O95     -0.44322   0.82837   0.89875
O96      0.95156   0.83058  -0.40150
#
#_symmetry_space_group_name_H-M  P N -3
#_symmetry_Int_Tables_number  201
#
#   Coordination Sequence :
#
# PCOD6100020 AlB14O24        R =  0.0076  201
#   4
#   4 24 24  8
#    6   6   6  12  18  12  20  18  18   0
#    3   7   8  11  14  21  15  19  27   0
#    3   5  10  11  15  14  18  21  31   0
#    3   6   9  15  12  12  19  30  21   0
#
#_framework_density   13.33
#
