data_PCOD6101111
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB8O15        PCOD6101111 R =  0.0110
Probable space group: P 4/M C C
;
_chemical_formula_sum  "Al B8 O15"
_cell_formula_units_Z    4
_cell_length_a         14.6131
_cell_length_b         14.6131
_cell_length_c         13.6533
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2915.57
_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      0.49774   0.49753  -0.00019
Al2      0.50684   0.49249   0.50412
Al3      0.48958   0.48696   0.24999
Al4      0.50704   0.50601  -0.24578
B5      0.34198   0.63971   0.02405
B6     -0.34088  -0.63831  -0.02344
B7     -0.64652   0.33248  -0.01113
B8      0.64118  -0.33718   0.01331
B9     -0.33210   0.64763   0.49899
B10      0.33371  -0.64606   0.49461
B11      0.64968   0.33746   0.48029
B12     -0.64252  -0.35793   0.52981
B13      0.26999   0.48878   0.21789
B14     -0.29339   0.49439   0.26218
B15      0.48527   0.27309   0.27409
B16      0.49563  -0.30084   0.23185
B17     -0.27485   0.50942  -0.23433
B18      0.28780   0.50223  -0.26347
B19      0.51182  -0.28352  -0.28183
B20      0.50523   0.29569  -0.21550
B21      0.24886  -0.34216   0.18558
B22     -0.27336   0.35017   0.16107
B23      0.34174   0.25546   0.17070
B24     -0.34402  -0.24397   0.18163
B25     -0.26110  -0.33416   0.31667
B26      0.25605   0.33911   0.31450
B27     -0.33908   0.25495   0.31066
B28      0.34849  -0.29997   0.34114
B29     -0.24051   0.34840  -0.18163
B30      0.27029  -0.35011  -0.15979
B31     -0.34245  -0.28046  -0.17559
B32      0.33603   0.25127  -0.18268
B33      0.25452   0.33956   0.67298
B34     -0.25092  -0.34765   0.67226
B35      0.33753  -0.26100   0.69109
B36     -0.34523   0.28839   0.67450
O1      0.51689   0.44144   0.12338
O2      0.47762   0.55644  -0.12200
O3      0.40141   0.57097   0.05127
O4      0.41147   0.40430  -0.03096
O5      0.58400   0.59022   0.03206
O6      0.59382   0.42420  -0.05196
O7      0.46727   0.53091   0.37816
O8      0.59295   0.40801   0.45197
O9      0.59836   0.58469   0.50527
O10      0.41517   0.40030   0.50089
O11      0.53939   0.45383   0.63190
O12      0.42078   0.57706   0.55716
O13      0.36378   0.49461   0.21720
O14      0.47283   0.36459   0.29396
O15      0.61576   0.48013   0.28282
O16      0.50666   0.60898   0.20529
O17      0.38066   0.50028  -0.27824
O18      0.50008   0.38678  -0.19048
O19      0.63338   0.51234  -0.21301
O20      0.51385   0.62443  -0.30273
O21      0.29180   0.67872   0.09840
O22      0.31576   0.65266  -0.07159
O23     -0.32034  -0.65322   0.07360
O24     -0.28286  -0.67230  -0.09411
O25     -0.66042   0.30143   0.08273
O26     -0.68053   0.28396  -0.08951
O27      0.66745  -0.28146   0.08963
O28      0.66269  -0.31420  -0.08165
O29     -0.29639   0.67265   0.40981
O30     -0.28946   0.67564   0.58364
O31      0.29689  -0.66722   0.40498
O32      0.28914  -0.66944   0.57963
O33      0.68058   0.28260   0.40487
O34      0.65781   0.31218   0.57698
O35     -0.65946  -0.33685   0.43324
O36     -0.67920  -0.30466   0.60318
O37      0.23313   0.42540   0.28126
O38      0.22286   0.56714   0.19460
O39     -0.25281   0.43629   0.19612
O40     -0.25501   0.57875   0.27849
O41      0.42770   0.23388   0.20623
O42      0.57036   0.23613   0.29083
O43      0.43544  -0.28227   0.30663
O44      0.56661  -0.24120   0.21430
O45     -0.22231   0.44026  -0.19555
O46     -0.24050   0.55983  -0.31103
O47      0.25242   0.56429  -0.19782
O48      0.23846   0.42711  -0.29345
O49      0.57296  -0.25515  -0.21131
O50      0.42822  -0.24072  -0.29019
O51      0.42706   0.24349  -0.20820
O52      0.57127   0.27135  -0.28252
O53      0.28076  -0.30364   0.27140
O54     -0.28780   0.28507   0.23240
O55      0.27863   0.27769   0.24194
O56     -0.27879  -0.26472   0.25098
O57     -0.27199   0.30393  -0.26429
O58      0.28491  -0.28238  -0.22840
O59     -0.27676  -0.29935  -0.24518
O60      0.27698   0.27570  -0.25693
#
#_symmetry_space_group_name_H-M  P 4/M C C
#_symmetry_Int_Tables_number  124
#
#   Coordination Sequence :
#
# PCOD6101111 AlB8O15         R =  0.0110  124
#   4
#   4  8  8 16
#    6  18  18  18  18  18  18  18  18   0
#    3   9  18  14  18  16  18  18  18   0
#    3   9  14  18  16  18  18  18  18   0
#    3   6  13  18  16  15  17  17  18   0
#
#_framework_density   12.35
#
