data_PCOD6100042
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB6O12        PCOD6100042 R =  0.0077
Probable space group: P 4 3 2
;
_chemical_formula_sum  "Al B6 O12"
_cell_formula_units_Z    8
_cell_length_a         15.5907
_cell_length_b         15.5907
_cell_length_c         15.5907
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3789.63
_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      0.38079   0.37815   0.37994
Al2      0.62433   0.62125   0.37945
Al3      0.61951   0.37906   0.62341
Al4      0.37572   0.62164   0.62191
Al5      0.37629   0.37832   0.62281
Al6      0.61893   0.62202   0.62282
Al7      0.38166   0.62114   0.37876
Al8      0.62425   0.37817   0.38049
B9      0.64786   0.60853   0.17285
B10     -0.65138  -0.61722   0.17652
B11     -0.65341   0.61315  -0.17254
B12      0.64072  -0.61807  -0.17018
B13      0.16949   0.65045   0.61384
B14      0.17298  -0.64467  -0.61381
B15     -0.17537  -0.65163   0.61167
B16     -0.16988   0.65293  -0.61778
B17      0.61334   0.17404   0.65105
B18     -0.61120   0.17404  -0.64939
B19      0.60666  -0.17218  -0.64391
B20     -0.61218  -0.17476   0.65355
B21      0.60796   0.64515  -0.17037
B22     -0.62061  -0.65356  -0.17225
B23      0.60743  -0.64623   0.17476
B24     -0.61257   0.65069   0.17368
B25      0.64619   0.17228  -0.61158
B26     -0.64681   0.17249   0.61229
B27     -0.64129  -0.17480  -0.60949
B28      0.64688  -0.17377   0.62033
B29      0.17555   0.61893  -0.64624
B30      0.17110  -0.61709   0.65148
B31     -0.17437   0.61722   0.64706
B32     -0.16978  -0.61239  -0.64610
B33     -0.68513  -0.52568  -0.08273
B34      0.68527   0.51940  -0.08565
B35      0.68579  -0.52758   0.08369
B36     -0.67911   0.52230   0.08563
B37     -0.08584  -0.69045  -0.52333
B38     -0.08431   0.68847   0.52264
B39      0.08191   0.68813  -0.52237
B40      0.08304  -0.68607   0.52514
B41     -0.52622  -0.08241  -0.68962
B42      0.52325  -0.08576   0.69211
B43     -0.52473   0.08283   0.68686
B44      0.52285   0.08603  -0.69066
B45     -0.53171  -0.68967   0.08850
B46      0.52269   0.68277   0.08437
B47     -0.52980   0.68237  -0.08187
B48      0.51375  -0.69052  -0.08135
B49     -0.67883  -0.08669   0.52834
B50      0.68017  -0.08443  -0.51665
B51      0.68708   0.08552   0.52697
B52     -0.67768   0.08023  -0.52458
B53     -0.08641  -0.52399   0.67710
B54     -0.08156   0.52644  -0.68590
B55      0.08805  -0.51828  -0.68762
B56      0.08286   0.52147   0.68471
O1      0.37680   0.38111   0.50132
O2      0.37527   0.49956   0.37690
O3      0.50248   0.38305   0.38186
O4      0.38147   0.37694   0.25799
O5      0.25901   0.37191   0.37798
O6      0.38609   0.25649   0.38155
O7      0.62249   0.62180   0.50118
O8      0.50300   0.61437   0.37947
O9      0.62991   0.49967   0.38001
O10      0.62560   0.61828   0.25745
O11      0.61665   0.74279   0.37624
O12      0.74597   0.62717   0.37979
O13      0.49795   0.38339   0.62135
O14      0.62452   0.50050   0.62474
O15      0.62407   0.37957   0.50210
O16      0.61352   0.25735   0.62255
O17      0.74116   0.37262   0.62514
O18      0.61719   0.37738   0.74512
O19      0.37157   0.50003   0.62463
O20      0.49741   0.61712   0.62225
O21      0.37854   0.61985   0.50036
O22      0.25414   0.62731   0.61889
O23      0.38170   0.74329   0.62212
O24      0.37291   0.62205   0.74378
O25      0.37873   0.25649   0.61860
O26      0.25446   0.37559   0.62399
O27      0.37797   0.37497   0.74444
O28      0.74069   0.62664   0.62594
O29      0.61495   0.74395   0.62159
O30      0.61621   0.62402   0.74466
O31      0.38325   0.62325   0.25706
O32      0.26005   0.62780   0.37647
O33      0.38848   0.74283   0.38147
O34      0.62145   0.37636   0.25858
O35      0.62118   0.25647   0.38206
O36      0.74613   0.37566   0.37744
O37      0.60040   0.65121   0.11167
O38      0.69007   0.53617   0.14477
O39     -0.61312  -0.66763   0.11468
O40     -0.68438  -0.54063   0.14748
O41     -0.60996   0.65942  -0.11092
O42     -0.68957   0.53774  -0.14427
O43      0.59102  -0.65869  -0.10968
O44      0.68527  -0.54615  -0.14473
O45      0.11048   0.60041   0.65678
O46      0.14035   0.69522   0.54361
O47      0.11566  -0.59804  -0.66202
O48      0.14229  -0.68229  -0.54013
O49     -0.11265  -0.60454   0.65263
O50     -0.15027  -0.69181   0.53710
O51     -0.10954   0.60691  -0.66295
O52     -0.14196   0.69294  -0.54411
O53      0.66245   0.11561   0.60619
O54      0.54096   0.14184   0.69009
O55     -0.65152   0.11019  -0.60327
O56     -0.54002   0.14816  -0.69482
O57      0.64878  -0.11240  -0.59415
O58      0.53785  -0.14343  -0.69069
O59     -0.65631  -0.11149   0.61007
O60     -0.53882  -0.14841   0.69521
O61      0.65351   0.59763  -0.11131
O62      0.53439   0.68490  -0.14242
O63     -0.66466  -0.60637  -0.11180
O64     -0.54994  -0.69734  -0.14232
O65      0.65357  -0.60491   0.11165
O66      0.53185  -0.68425   0.14963
O67     -0.65375   0.60248   0.11207
O68     -0.53945   0.69226   0.14660
O69      0.60031   0.11175  -0.65692
O70      0.68782   0.14415  -0.53908
O71     -0.60350   0.11226   0.66047
O72     -0.68457   0.14172   0.53871
O73     -0.60345  -0.11103  -0.65766
O74     -0.67893  -0.14981  -0.53359
O75      0.60356  -0.11236   0.66732
O76      0.68734  -0.14458   0.54758
O77      0.11430   0.66294  -0.60040
O78      0.14815   0.54639  -0.68833
O79      0.11049  -0.66219   0.60548
O80      0.14356  -0.54259   0.68977
O81     -0.11492   0.66426   0.60169
O82     -0.14679   0.54042   0.68062
O83     -0.10842  -0.65920  -0.60293
O84     -0.14268  -0.53751  -0.68385
O85     -0.67326  -0.50227   0.00123
O86      0.67940   0.49591  -0.00088
O87     -0.00255  -0.68236  -0.49553
O88     -0.00100   0.66950   0.50033
O89     -0.50318   0.00231  -0.68162
O90      0.49671  -0.00242   0.68063
O91     -0.50918  -0.68359   0.00345
O92      0.49460   0.66939   0.00181
O93     -0.66784  -0.00375   0.50048
O94      0.67536   0.00062  -0.49407
O95     -0.00137  -0.50187   0.67394
O96      0.00331   0.50408  -0.67833
#
#_symmetry_space_group_name_H-M  P 4 3 2
#_symmetry_Int_Tables_number  207
#
#   Coordination Sequence :
#
# PCOD6100042 AlB6O12         R =  0.0077  207
#   3
#   8 24 24
#    6  18  28  30  27  42  96 135 141   0
#    3   9  19  29  36  45  55  98 132   0
#    3   6  14  30  44  47  45  62 132   0
#
#_framework_density   14.78
#
