data_PCOD6100006
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100006 R =  0.0100
Probable space group: P 2 3
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    3
_cell_length_a         16.0101
_cell_length_b         16.0101
_cell_length_c         16.0101
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4103.80
_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      0.49700  -0.00404   0.00030
Al2      0.00111   0.49941  -0.00283
Al3     -0.00284   0.00537   0.49758
B4      0.19720   0.00864   0.49932
B5     -0.20478  -0.01159   0.51255
B6      0.47729   0.19666  -0.01289
B7      0.49938  -0.20155  -0.00164
B8     -0.01458   0.49369   0.19370
B9     -0.00633   0.50902  -0.19925
B10     -0.09039   0.61959   0.25876
B11      0.08681  -0.62481   0.24913
B12      0.09689   0.62987  -0.24542
B13     -0.09411  -0.61424  -0.24896
B14      0.24395  -0.08963   0.62391
B15      0.25939   0.08594  -0.62913
B16     -0.25825   0.08819   0.62506
B17     -0.24976  -0.08966  -0.62243
B18      0.61844   0.24454  -0.08212
B19     -0.62888   0.25119   0.09582
B20      0.62153  -0.25514   0.08301
B21     -0.63327  -0.24620  -0.09129
B22      0.34387  -0.04889   0.73727
B23     -0.35514   0.04201   0.74481
B24     -0.33862  -0.03430  -0.74303
B25      0.36153   0.03548  -0.74172
B26      0.73750   0.34201  -0.03385
B27      0.74768  -0.35545   0.05565
B28     -0.73830  -0.34804  -0.03611
B29     -0.74821   0.34793   0.04366
B30     -0.05805   0.73272   0.36688
B31      0.05892   0.74895  -0.34365
B32     -0.05253  -0.73474  -0.34910
B33      0.05955  -0.74231   0.35722
B34      0.20329   0.50607   0.01348
B35     -0.20172   0.48981   0.01199
B36      0.00477   0.20789   0.50679
B37      0.00892  -0.19790   0.50238
B38      0.51303   0.01267   0.20266
B39      0.49194  -0.00501  -0.20084
B40      0.27533  -0.10723   0.88038
B41     -0.28404   0.10770   0.88255
B42     -0.29493  -0.10834  -0.88765
B43      0.29272   0.10207  -0.87992
B44      0.88369   0.29860  -0.10314
B45      0.89109  -0.29120   0.11441
B46     -0.87803  -0.28079  -0.10118
B47     -0.88543   0.27794   0.11054
B48     -0.10495   0.87630   0.29289
B49      0.10981   0.88796  -0.27249
B50     -0.11024  -0.88320  -0.29386
B51      0.11027  -0.88937   0.29189
B52      0.29809  -0.00484   0.00153
B53     -0.30192   0.00844  -0.00085
B54     -0.00663   0.29999   0.01734
B55     -0.00559  -0.30089  -0.00804
B56     -0.00877   0.00224   0.29725
B57      0.00815   0.00606  -0.30073
O1      0.47366   0.11118  -0.01541
O2      0.51843  -0.11975   0.01528
O3      0.50634   0.01320   0.11741
O4      0.48914  -0.02116  -0.11692
O5      0.38092  -0.02535   0.01269
O6      0.61328   0.01640  -0.01109
O7     -0.00026   0.52141   0.11368
O8      0.00417   0.47859  -0.11966
O9      0.11927   0.51160  -0.00303
O10     -0.11721   0.48766  -0.00238
O11      0.01288   0.38372   0.01908
O12     -0.01208   0.61523  -0.02483
O13      0.11409   0.01404   0.47927
O14     -0.11945  -0.00549   0.51639
O15     -0.01084   0.12351   0.50743
O16      0.00572  -0.11311   0.48919
O17     -0.02319   0.01371   0.38116
O18      0.01649  -0.00193   0.61433
O19      0.22624  -0.05702   0.54645
O20      0.25190   0.05328   0.45019
O21     -0.25079   0.05198   0.54718
O22     -0.24150  -0.06894   0.46060
O23      0.53524   0.23582  -0.06258
O24      0.44620   0.23721   0.05591
O25      0.54812  -0.25982   0.03836
O26      0.44475  -0.22349  -0.06379
O27     -0.06991   0.53767   0.24250
O28      0.04743   0.45006   0.23408
O29      0.05698   0.55449  -0.23460
O30     -0.06198   0.46563  -0.24837
O31     -0.06731   0.65381   0.33444
O32     -0.09553   0.67274   0.19132
O33      0.07180  -0.66409   0.32420
O34      0.10062  -0.67670   0.18210
O35      0.08365   0.67004  -0.32047
O36      0.10878   0.67944  -0.17615
O37     -0.08123  -0.65905  -0.32127
O38     -0.09741  -0.65753  -0.17463
O39      0.32120  -0.07213   0.65784
O40      0.17941  -0.09476   0.68028
O41      0.33429   0.07272  -0.66925
O42      0.18788   0.09099  -0.67672
O43     -0.33094   0.06968   0.66734
O44     -0.18629   0.09800   0.67110
O45     -0.31973  -0.06103  -0.66363
O46     -0.17747  -0.09794  -0.66864
O47      0.65840   0.31518  -0.05345
O48      0.66634   0.17450  -0.09545
O49     -0.67152   0.32237   0.07286
O50     -0.67632   0.18171   0.11354
O51      0.67163  -0.32516   0.08109
O52      0.65862  -0.17840   0.09415
O53     -0.66236  -0.32404  -0.06811
O54     -0.69202  -0.18393  -0.09910
O55      0.29607  -0.07470   0.80365
O56      0.42142  -0.01528   0.75141
O57     -0.30550   0.06543   0.81080
O58     -0.43435   0.01346   0.75994
O59     -0.30082  -0.07457  -0.80884
O60     -0.41030   0.00982  -0.75913
O61      0.31873   0.05384  -0.81371
O62      0.44272   0.00884  -0.74852
O63      0.80354   0.30360  -0.07273
O64      0.75048   0.41954   0.00040
O65      0.81713  -0.30868   0.07424
O66      0.75836  -0.43665   0.03043
O67     -0.80703  -0.30130  -0.05722
O68     -0.74761  -0.42463   0.00113
O69     -0.81652   0.30025   0.06399
O70     -0.75961   0.42917   0.01926
O71     -0.07453   0.79906   0.31486
O72     -0.02129   0.74815   0.44273
O73      0.07174   0.81221  -0.28691
O74      0.04060   0.76953  -0.42481
O75     -0.07696  -0.80542  -0.30700
O76     -0.01321  -0.74371  -0.42470
O77      0.07769  -0.81195   0.31059
O78      0.01919  -0.75229   0.43214
O79      0.25580  -0.05148   0.94323
O80     -0.25466   0.05758   0.94669
O81     -0.27247  -0.05574  -0.95209
O82      0.26782   0.05962  -0.95070
O83      0.94601   0.27355  -0.04914
O84      0.95866  -0.27196   0.06445
O85     -0.94607  -0.25865  -0.05322
O86     -0.95377   0.25158   0.06481
O87     -0.04880   0.93466   0.26292
O88      0.05717   0.95373  -0.25351
O89     -0.05714  -0.94694  -0.27109
O90      0.05753  -0.95257   0.26651
#
#_symmetry_space_group_name_H-M  P 2 3
#_symmetry_Int_Tables_number  195
#
#   Coordination Sequence :
#
# PCOD6100006 AlB18O30        R =  0.0100  195
#   5
#   3 12 24 12  6
#    6  12   8  16  32  56  60  52  88   0
#    3   9  12  14  28  39  57  66  75   0
#    3   6  12  18  21  33  51  71  87   0
#    3   6  11  16  24  36  52  70  76   0
#    3   9  10  12  24  44  60  56  74   0
#
#_framework_density   13.89
#
