data_PCOD6100072
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100072 R =  0.0073
Probable space group: P N -3 M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    4
_cell_length_a         16.2441
_cell_length_b         16.2441
_cell_length_c         16.2441
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4286.31
_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      0.00214  -0.00030  -0.00042
Al2      0.49776   0.49913   0.00298
Al3      0.49969   0.00600   0.49149
Al4     -0.00188   0.50142   0.51010
B5     -0.11420  -0.11245   0.10386
B6      0.61605   0.60721   0.11031
B7      0.62086  -0.11185   0.39399
B8     -0.11537   0.61210   0.39965
B9      0.10462  -0.11856  -0.11979
B10      0.10580   0.62060   0.61707
B11      0.39323   0.61614  -0.11206
B12      0.39727  -0.11190   0.61137
B13     -0.11341   0.10237  -0.12076
B14      0.61367   0.10569   0.61716
B15     -0.11196   0.39427   0.62748
B16      0.60993   0.39517  -0.11891
B17      0.38473   0.38461  -0.10247
B18      0.11876   0.11386  -0.10255
B19      0.38367   0.11584   0.59735
B20      0.11748   0.38376   0.61097
B21      0.38288   0.60569   0.11813
B22      0.11213   0.60754   0.39346
B23      0.11561  -0.10979   0.11039
B24      0.38489  -0.10362   0.38273
B25      0.60493   0.38086   0.11249
B26      0.61042   0.12317   0.38643
B27     -0.10352   0.38155   0.39471
B28     -0.10641   0.11931   0.10830
B29      0.49508   0.18347   0.69555
B30      0.00750   0.32027   0.70879
B31      0.00355   0.18024  -0.19796
B32      0.49713   0.31112  -0.19420
B33      0.69760   0.49206   0.18935
B34      0.70473   0.00661   0.31898
B35     -0.19691   0.00476   0.18188
B36     -0.19502   0.49407   0.31926
B37      0.18103   0.70530   0.50331
B38      0.29470   0.67782   0.00063
B39      0.19209  -0.19180  -0.00892
B40      0.31407  -0.19129   0.49895
B41      0.50422  -0.19413   0.31461
B42     -0.00104   0.68764   0.30926
B43      0.00100  -0.19655   0.18642
B44      0.49930   0.68452   0.19869
B45      0.32040   0.49959  -0.19820
B46      0.30750   0.00085   0.68473
B47      0.19081  -0.00092  -0.19363
B48      0.20026   0.50347   0.68490
B49     -0.17780   0.29728   0.51160
B50      0.68028   0.29971  -0.00627
B51     -0.18626   0.19687  -0.00882
B52      0.68535   0.19996   0.50927
O1     -0.07917  -0.07652   0.03557
O2      0.04335  -0.07951  -0.07599
O3     -0.07165   0.03949  -0.08200
O4      0.08428   0.07510  -0.03556
O5      0.07465  -0.04117   0.08195
O6     -0.03975   0.07954   0.07411
O7      0.57998   0.57299   0.04163
O8      0.45839   0.58050  -0.07131
O9      0.57144   0.45917  -0.07883
O10      0.41620   0.42422  -0.03462
O11      0.42423   0.53966   0.08473
O12      0.53720   0.41856   0.07831
O13      0.57818  -0.07309   0.45611
O14      0.45844  -0.07044   0.57010
O15      0.57584   0.04558   0.57112
O16      0.42059   0.08419   0.52813
O17      0.42280  -0.03421   0.41309
O18      0.54076   0.08289   0.41354
O19     -0.07971   0.57860   0.46893
O20      0.03738   0.58098   0.58654
O21     -0.07980   0.46204   0.58785
O22      0.07658   0.42383   0.54865
O23      0.07551   0.54120   0.43143
O24     -0.03986   0.42320   0.43176
O25     -0.17290  -0.06790   0.14570
O26     -0.06907  -0.16896   0.14788
O27      0.67745   0.56440   0.15009
O28      0.56859   0.65928   0.15735
O29      0.68037  -0.06626   0.35450
O30      0.57741  -0.16816   0.34805
O31     -0.17307   0.56583   0.35820
O32     -0.07052   0.66732   0.35330
O33      0.14761  -0.17965  -0.07963
O34      0.14815  -0.07163  -0.17540
O35      0.13965   0.68559   0.57457
O36      0.15834   0.57397   0.66459
O37      0.34197   0.66789  -0.06886
O38      0.35895   0.57130  -0.17524
O39      0.35800  -0.17406   0.56924
O40      0.35145  -0.06973   0.66906
O41     -0.07063   0.14301  -0.18161
O42     -0.16923   0.14763  -0.07573
O43      0.56777   0.14430   0.67719
O44      0.67242   0.15227   0.57783
O45     -0.06451   0.36001   0.68893
O46     -0.15975   0.34145   0.58139
O47      0.56828   0.35521  -0.18117
O48      0.66439   0.34811  -0.07380
O49      0.43256   0.32673  -0.14191
O50      0.33258   0.42984  -0.15186
O51      0.06808   0.16711  -0.14477
O52      0.17366   0.06906  -0.14926
O53      0.42885   0.16979   0.64466
O54      0.32588   0.06871   0.63771
O55      0.07339   0.32748   0.65636
O56      0.17580   0.42942   0.65221
O57      0.32156   0.64164   0.07215
O58      0.42440   0.65372   0.17421
O59      0.16802   0.65365   0.43743
O60      0.07038   0.64798   0.33184
O61      0.17303  -0.14501   0.05896
O62      0.07445  -0.16103   0.16385
O63      0.32707  -0.14234   0.43113
O64      0.43272  -0.15303   0.33301
O65      0.65239   0.42369   0.16811
O66      0.64402   0.32074   0.06721
O67      0.66403   0.07794   0.33893
O68      0.64392   0.18163   0.43780
O69     -0.15231   0.42394   0.33992
O70     -0.13984   0.31921   0.43929
O71     -0.15424   0.07534   0.16280
O72     -0.14498   0.17976   0.06306
O73      0.49438   0.24777   0.75022
O74      0.00280   0.25321   0.75967
O75      0.74749   0.49253   0.25746
O76      0.75185   0.00376   0.24894
O77      0.24599   0.75898   0.50354
O78      0.23293   0.73514   0.00242
O79      0.50405  -0.24982   0.25129
O80     -0.00254   0.74561   0.24791
O81      0.25352   0.50393  -0.24967
O82      0.24563   0.00161   0.74218
O83     -0.25098   0.25528   0.50790
O84      0.74414   0.24448  -0.00779
#
#_symmetry_space_group_name_H-M  P N -3 M
#_symmetry_Int_Tables_number  224
#
#   Coordination Sequence :
#
# PCOD6100072 AlB12O21        R =  0.0073  224
#   3
#   4 24 24
#    6   6   6  12  18  36  36  36  66  84
#    3   7   8  10  20  25  37  48  54  86
#    3   5   9  13  16  25  35  47  63  74
#
#_framework_density   12.13
#
