data_PCOD6100017
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B6O15       PCOD6100017 R =  0.0089
Probable space group: P M -3
;
_chemical_formula_sum  "Al2 B6 O15"
_cell_formula_units_Z    4
_cell_length_a         12.3703
_cell_length_b         12.3703
_cell_length_c         12.3703
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1892.95
_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      0.15599   0.15487   0.15046
Al2      0.84736   0.85254   0.15103
Al3      0.84641   0.15721   0.84550
Al4      0.15229   0.85027   0.84334
Al5      0.84620   0.85100   0.84498
Al6      0.15256   0.15642   0.84474
Al7      0.15420   0.84834   0.14953
Al8      0.84996   0.15913   0.15167
B9      0.19423   0.39945   0.10560
B10     -0.19377  -0.39186   0.10502
B11     -0.19900   0.40117  -0.10611
B12      0.13815  -0.39872  -0.11176
B13      0.10972   0.17533   0.39609
B14      0.10638  -0.18244  -0.40099
B15     -0.10965  -0.18342   0.39587
B16     -0.10714   0.19021  -0.39892
B17      0.40036   0.11266   0.18567
B18     -0.39792   0.10639  -0.19026
B19      0.39714  -0.10203  -0.19888
B20     -0.39753  -0.09778   0.18139
B21     -0.19801  -0.39235  -0.10673
B22      0.19390   0.40150  -0.11082
B23      0.13595  -0.40095   0.10565
B24     -0.19016   0.40200   0.10629
B25     -0.10765  -0.18699  -0.39912
B26     -0.10596   0.18877   0.39729
B27      0.10842   0.18295  -0.40065
B28      0.10421  -0.17599   0.39408
B29     -0.39879  -0.10492  -0.19545
B30      0.39923  -0.10183   0.18261
B31     -0.39659   0.11648   0.17738
B32      0.39797   0.10911  -0.19024
O1      0.15633   0.30843   0.15717
O2      0.16526   0.14793   0.30403
O3      0.30937   0.15783   0.14033
O4      0.00287   0.15404   0.16044
O5      0.15731   0.00168   0.14255
O6      0.14551   0.16291  -0.00224
O7      1.00076   0.85275   0.15606
O8      0.84466   1.00590   0.14938
O9      0.85226   0.84907  -0.00191
O10      0.84776   0.69867   0.15448
O11      0.83961   0.85473   0.30468
O12      0.69350   0.85018   0.14542
O13      0.99951   0.16058   0.83648
O14      0.84931   0.00400   0.84665
O15      0.85626   0.16013   0.99840
O16      0.84216   0.31108   0.84348
O17      0.83884   0.15612   0.69178
O18      0.69294   0.15343   0.85281
O19     -0.00070   0.84755   0.83906
O20      0.14964   1.00320   0.85106
O21      0.14940   0.84069   0.99642
O22      0.15577   0.69668   0.83425
O23      0.15627   0.85796   0.68967
O24      0.30602   0.85253   0.84598
O25      0.84370   0.69721   0.84261
O26      0.84095   0.85190   0.69130
O27      0.69255   0.85166   0.85049
O28      0.15658   0.31022   0.83801
O29      0.16105   0.14994   0.69119
O30      0.30622   0.15471   0.85214
O31      0.15245   0.69489   0.15923
O32      0.15916   0.85631   0.30322
O33      0.30811   0.84665   0.14595
O34      0.85544   0.31292   0.15418
O35      0.84060   0.15736   0.30527
O36      0.69622   0.16673   0.14422
O37      0.21847   0.39238  -0.00271
O38      0.16933   0.50058   0.14513
O39     -0.22812  -0.38121  -0.00023
O40     -0.17121  -0.49433   0.14203
O41     -0.22608   0.39098   0.00143
O42     -0.17957   0.50426  -0.14349
O43      0.11369  -0.39490  -0.00332
O44      0.17188  -0.49721  -0.15109
O45      0.00337   0.20703   0.38749
O46      0.14970   0.16063   0.49864
O47      0.00000  -0.21343  -0.39171
O48      0.14470  -0.16141  -0.50335
O49     -0.00170  -0.20799   0.38472
O50     -0.14769  -0.16665   0.49893
O51      0.00163   0.21244  -0.39144
O52     -0.14823   0.17402  -0.50102
O53      0.39291   0.00509   0.21290
O54      0.50068   0.15566   0.16294
O55     -0.39101   0.00159  -0.22701
O56     -0.49944   0.14626  -0.16817
O57      0.39082   0.00491  -0.22873
O58      0.49831  -0.14244  -0.17528
O59     -0.38934   0.00984   0.20851
O60     -0.49841  -0.14021   0.16154
#
#_symmetry_space_group_name_H-M  P M -3
#_symmetry_Int_Tables_number  200
#
#   Coordination Sequence :
#
# PCOD6100017 Al2B6O15        R =  0.0089  200
#   2
#   8 24
#    6  15  22  30  54  87 102 114 166 231
#    3   7  18  32  43  64 103 137 151 180
#
#_framework_density   16.90
#
