data_PCOD6100455
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB30O48       PCOD6100455 R =  0.0083
Probable space group: P -3 M 1
;
_chemical_formula_sum  "Al B30 O48"
_cell_formula_units_Z    1
_cell_length_a         15.0648
_cell_length_b         15.0648
_cell_length_c         12.4837
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2453.57
_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     -0.00941  -0.01128   0.50198
B2     -0.12558   0.09271   0.38973
B3     -0.10493  -0.22215   0.36316
B4      0.18704   0.09535   0.36661
B5      0.11252  -0.10060  -0.36896
B6     -0.20095  -0.10107  -0.35189
B7      0.10685   0.20683  -0.36968
B8      0.22131   0.26944   0.29483
B9     -0.27356  -0.04826   0.28170
B10      0.05782  -0.22834   0.28348
B11      0.27702   0.22374  -0.28846
B12     -0.05609  -0.26091  -0.28784
B13     -0.21742   0.06057  -0.28506
B14     -0.23917  -0.27578  -0.28722
B15      0.27838   0.04773  -0.27437
B16     -0.03810   0.22971  -0.26933
B17     -0.26108  -0.21839   0.27068
B18      0.03977   0.26001   0.30437
B19      0.22537  -0.04882   0.28959
B20      0.29461   0.23924  -0.07834
B21     -0.26127   0.07775  -0.08226
B22     -0.06910  -0.29864  -0.07805
B23      0.23526   0.31408   0.08667
B24      0.08179  -0.24036   0.07367
B25     -0.30590  -0.06099   0.07438
B26     -0.32498  -0.24612   0.07217
B27      0.25932  -0.06647   0.08248
B28      0.05729   0.31199   0.09964
B29     -0.25573  -0.32301  -0.08007
B30     -0.08104   0.24595  -0.06520
B31      0.32646   0.08053  -0.07035
O1     -0.10014   0.02592   0.43717
O2     -0.07327  -0.13935   0.42990
O3      0.08365   0.04994   0.38615
O4      0.08388  -0.04511   0.56680
O5     -0.10212  -0.07169   0.61828
O6      0.05551   0.11628   0.57519
O7     -0.21641   0.04421   0.33347
O8     -0.04715   0.18489   0.35342
O9     -0.03385  -0.24642   0.32664
O10     -0.18962  -0.24439   0.30211
O11      0.24050   0.19812   0.34258
O12      0.22679   0.03503   0.33516
O13      0.03476  -0.19543  -0.33806
O14      0.19796  -0.04564  -0.30611
O15     -0.22587  -0.02714  -0.32917
O16     -0.26082  -0.20038  -0.31738
O17      0.20720   0.24017  -0.34341
O18      0.05082   0.23860  -0.31026
O19      0.13307   0.26820   0.32648
O20      0.25229   0.29381   0.18972
O21     -0.25183  -0.12584   0.29884
O22     -0.30903  -0.04227   0.18156
O23      0.14683  -0.14421   0.31838
O24      0.05577  -0.26108   0.17993
O25      0.27933   0.13507  -0.30895
O26      0.29851   0.26178  -0.18556
O27     -0.14521  -0.26292  -0.31676
O28     -0.04804  -0.29093  -0.18584
O29     -0.13007   0.15198  -0.30718
O30     -0.26490   0.05034  -0.18795
O31     -0.27350  -0.31821  -0.18741
O32      0.32202   0.05253  -0.17603
O33     -0.03747   0.25993  -0.16510
O34     -0.31406  -0.26382   0.17802
O35      0.03017   0.29546   0.20595
O36      0.26547  -0.03906   0.18847
O37      0.27746   0.29327  -0.00056
O38      0.30849   0.15943  -0.04797
O39     -0.30372   0.00389  -0.00397
O40     -0.18252   0.17292  -0.05273
O41      0.00584  -0.27284  -0.00233
O42     -0.16422  -0.31454  -0.04914
O43      0.15178   0.32665   0.07075
O44      0.17668  -0.15779   0.05066
O45     -0.31096  -0.15129   0.04525
O46     -0.30944  -0.30111  -0.00587
O47      0.30951   0.00933   0.00750
O48     -0.01816   0.27946   0.02320
#
#_symmetry_space_group_name_H-M  P -3 M 1
#_symmetry_Int_Tables_number  164
#
#   Coordination Sequence :
#
# PCOD6100455 AlB30O48        R =  0.0083  164
#   4
#   1  6 12 12
#    6  12  12  12  12   6   2   6  12   0
#    3   9  12  12  12   9   7   7   9   0
#    3   5  10  13  11  12  13   9   7   0
#    3   5   8  11  14  14  12  12   9   0
#
#_framework_density   12.63
#
