data_PCOD6100029
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B6O15       PCOD6100029 R =  0.0027
Probable space group: I M -3
;
_chemical_formula_sum  "Al2 B6 O15"
_cell_formula_units_Z    4
_cell_length_a         11.3339
_cell_length_b         11.3339
_cell_length_c         11.3339
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1455.93
_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      0.24104   0.25263   0.24631
Al2      0.74767   0.75375   0.24906
Al3      0.74689   0.24684   0.74709
Al4      0.25526   0.74991   0.75113
Al5      0.75375   0.74427   0.74956
Al6      0.24584   0.24715   0.74277
Al7      0.24756   0.75021   0.24936
Al8      0.74168   0.25152   0.24593
B9     -0.00837   0.29382   0.11394
B10     -0.00255  -0.28950   0.11912
B11     -0.00322   0.29413  -0.12731
B12      0.00361  -0.29531  -0.12268
B13      0.11866  -0.00024   0.28831
B14      0.12146  -0.00423  -0.29209
B15     -0.12340   0.00440   0.28731
B16     -0.12011  -0.00242  -0.28885
B17      0.28497   0.12361  -0.00330
B18     -0.29701   0.11898  -0.00099
B19      0.28662  -0.11812   0.00083
B20     -0.30092  -0.12253  -0.00348
B21      0.50427   0.79573   0.62084
B22      0.49816   0.20619   0.61920
B23      0.49839   0.79355   0.37895
B24      0.49189   0.21387   0.37732
B25      0.61693   0.49724   0.78635
B26      0.61638   0.50355   0.20698
B27      0.37641   0.49685   0.79368
B28      0.37456   0.50008   0.20593
B29      0.79449   0.61994   0.49714
B30      0.21391   0.62084   0.49943
B31      0.78712   0.37766   0.49675
B32      0.21160   0.37986   0.49485
O1      0.09509   0.29623   0.17670
O2      0.17714   0.10541   0.29431
O3      0.29012   0.18419   0.10125
O4      0.38693   0.20986   0.31714
O5      0.30990   0.39817   0.19893
O6      0.19158   0.32331   0.38984
O7      0.60336   0.80199   0.31922
O8      0.67664   0.60843   0.20428
O9      0.79498   0.68366   0.39417
O10      0.89196   0.70554   0.17834
O11      0.81821   0.89864   0.29440
O12      0.69908   0.82138   0.10365
O13      0.60262   0.19500   0.67924
O14      0.67440   0.39104   0.79214
O15      0.79084   0.31448   0.59994
O16      0.89125   0.29942   0.81396
O17      0.81970   0.10226   0.70369
O18      0.70267   0.18000   0.89427
O19      0.40216   0.79722   0.68574
O20      0.32112   0.60420   0.80097
O21      0.21290   0.68012   0.60478
O22      0.10791   0.70359   0.81642
O23      0.18572   0.89380   0.70061
O24      0.29793   0.82093   0.89691
O25      0.61060   0.79446   0.67811
O26      0.68109   0.59943   0.79265
O27      0.80210   0.67776   0.60337
O28      0.89811   0.69535   0.81891
O29      0.82321   0.89074   0.70615
O30      0.70535   0.81246   0.89485
O31      0.39293   0.19981   0.67841
O32      0.31392   0.39343   0.78886
O33      0.20120   0.31542   0.59649
O34      0.09973   0.29475   0.80947
O35      0.17851   0.10152   0.69522
O36      0.28998   0.18082   0.89031
O37      0.39338   0.79548   0.31882
O38      0.31554   0.60564   0.19943
O39      0.20179   0.67976   0.39454
O40      0.10118   0.70463   0.18124
O41      0.17843   0.89507   0.29814
O42      0.29431   0.82157   0.10538
O43      0.59682   0.20704   0.31735
O44      0.67488   0.39787   0.19865
O45      0.79212   0.32062   0.39006
O46      0.88594   0.29547   0.17270
O47      0.81185   0.10637   0.29275
O48      0.69169   0.18025   0.10260
O49     -0.00339   0.28595  -0.00665
O50      0.00176  -0.28800  -0.00173
O51     -0.00241   0.00339   0.28807
O52      0.00084  -0.00417  -0.28340
O53      0.29080   0.00271  -0.00050
O54     -0.30635  -0.00158  -0.00490
O55      0.49910   0.79502   0.49998
O56      0.49523   0.21010   0.49824
O57      0.49636   0.49710   0.77712
O58      0.49532   0.50067   0.21063
O59      0.79044   0.49884   0.49723
O60      0.22305   0.50011   0.49892
#
#_symmetry_space_group_name_H-M  I M -3
#_symmetry_Int_Tables_number  204
#
#   Coordination Sequence :
#
# PCOD6100029 Al2B6O15        R =  0.0027  204
#   2
#   8 24
#    6  12  30  54  86 132 168 222 306 374
#    3  12  24  49  81 118 169 222 282 363
#
#_framework_density   21.98
#
