data_PCOD6100512
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB10O18       PCOD6100512 R =  0.0113
Probable space group: P 62
;
_chemical_formula_sum  "Al B10 O18"
_cell_formula_units_Z    3
_cell_length_a         14.6860
_cell_length_b         14.6860
_cell_length_c         14.0894
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2631.64
_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
B1      0.49649   0.51623   0.10910
B2      0.50448   0.00494   0.78295
B3     -0.01739   0.49809   0.44652
Al4      0.50052   0.50093  -0.12152
Al5      0.49403  -0.01469  -0.44671
Al6     -0.00413   0.50572   0.21624
B7      0.19249   0.49531   0.15142
B8     -0.50343  -0.29713  -0.18196
B9      0.29700  -0.21325   0.48053
B10     -0.20669  -0.49241   0.16002
B11      0.50320   0.30059  -0.18388
B12     -0.30376   0.18938   0.49370
B13     -0.17477  -0.49741  -0.02585
B14      0.48732   0.32386  -0.36945
B15     -0.33267   0.17072   0.30729
B16      0.15774   0.48380  -0.03445
B17     -0.50032  -0.32729  -0.36683
B18      0.32622  -0.16920   0.29704
B19      0.12273  -0.26225   0.27420
B20      0.26684   0.39147  -0.05854
B21     -0.38422  -0.12846   0.61426
B22     -0.13170   0.26760   0.27862
B23     -0.26788  -0.38889  -0.05562
B24      0.39439   0.12128   0.61007
B25      0.48249   0.49296  -0.35210
B26      0.49036   0.00572  -0.67614
B27     -0.01867   0.47651  -0.01357
B28      0.39693   0.09725   0.79761
B29     -0.10407   0.29554   0.46352
B30     -0.30576  -0.39014   1.13088
B31     -0.39659  -0.09355   0.79925
B32      0.09136  -0.30700   0.45973
B33      0.29794   0.40101   1.12925
O1      0.50025   0.50115   0.01330
O2      0.40253   0.45610   0.15511
O3      0.59046   0.56807   0.15721
O4      0.44406   0.04048   0.82576
O5      0.56391  -0.03022   0.82830
O6      0.48937  -0.01765   0.68769
O7      0.00153   0.50944   0.35062
O8     -0.05466   0.40079   0.48699
O9      0.02576   0.59272   0.49375
O10      0.50413   0.37327  -0.12170
O11      0.35098   0.42330  -0.11917
O12      0.50101   0.50040  -0.25614
O13      0.49763   0.62894  -0.12280
O14      0.65013   0.57885  -0.11886
O15      0.49774  -0.01157  -0.58149
O16      0.36471  -0.14411  -0.45285
O17      0.42102   0.06201  -0.44687
O18      0.62404   0.11468  -0.44562
O19      0.56949  -0.08868  -0.44543
O20      0.12226   0.49973   0.21292
O21     -0.08377   0.35628   0.22246
O22     -0.00870   0.49910   0.08177
O23     -0.13023   0.51209   0.21942
O24      0.07574   0.65490   0.21127
O25      0.19026   0.51814   0.05700
O26      0.23259   0.43074   0.17248
O27     -0.53217  -0.32539  -0.27509
O28     -0.44240  -0.19228  -0.16033
O29      0.32875  -0.20379   0.38743
O30      0.19120  -0.25530   0.49749
O31     -0.20391  -0.52217   0.06783
O32     -0.24915  -0.42895   0.17628
O33      0.52298   0.32814  -0.27815
O34      0.43817   0.19598  -0.16288
O35     -0.33228   0.19522   0.40173
O36     -0.19778   0.23066   0.50950
O37     -0.20186  -0.42958  -0.06765
O38     -0.09244  -0.50799  -0.05955
O39      0.47313   0.40574  -0.39766
O40      0.43305   0.22591  -0.41058
O41     -0.23773   0.20043   0.26442
O42     -0.42109   0.08049   0.27745
O43      0.19661   0.42575  -0.07670
O44      0.06093   0.47049  -0.05938
O45     -0.41717  -0.23360  -0.39819
O46     -0.50870  -0.42032  -0.39767
O47      0.22883  -0.19410   0.26245
O48      0.41070  -0.07319   0.27192
O49      0.08475  -0.28460   0.36584
O50      0.27839   0.37215   0.03504
O51     -0.36734  -0.08969   0.70565
O52     -0.09607   0.27329   0.37008
O53     -0.28296  -0.36615   0.03600
O54      0.36902   0.08993   0.70314
#
#_symmetry_space_group_name_H-M  P 62
#_symmetry_Int_Tables_number  171
#
#   Coordination Sequence :
#
# PCOD6100512 AlB10O18        R =  0.0113  171
#   4
#   6  3 12 12
#    3   7   8  14  16  22  24  48  56  81
#    6   8   8   8  20  24  36  40  64  68
#    3   7   8  11  12  24  28  43  48  78
#    3   4  10  12  15  16  31  36  60  65
#
#_framework_density   12.54
#
