data_PCOD6100210
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB24O39       PCOD6100210 R =  0.0107
Probable space group: P 3 2 1
;
_chemical_formula_sum  "Al B24 O39"
_cell_formula_units_Z    1
_cell_length_a         12.3575
_cell_length_b         12.3575
_cell_length_c         13.6189
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1801.10
_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     -0.00136   0.00708   0.49673
B2     -0.15996  -0.20021   0.34388
B3      0.19564   0.04181   0.34524
B4     -0.04369   0.16838   0.34469
B5     -0.20018  -0.14569  -0.34149
B6      0.03199   0.19910  -0.34116
B7      0.16123  -0.03772  -0.34900
B8     -0.14381   0.14274  -0.21383
B9     -0.12634  -0.25252  -0.20958
B10      0.26834   0.13299  -0.21341
B11      0.12716  -0.13881   0.21854
B12     -0.28390  -0.13394   0.22317
B13      0.13276   0.26161   0.21364
B14     -0.29887  -0.09410  -0.19253
B15      0.11196  -0.19294  -0.20377
B16      0.18374   0.28855  -0.19068
B17     -0.11023  -0.29848   0.19524
B18     -0.20016   0.10937   0.19804
B19      0.29945   0.18467   0.19788
B20     -0.29878  -0.30624   0.10102
B21      0.30754   0.01198   0.09712
B22     -0.03018   0.27690   0.09077
B23     -0.30687  -0.27738  -0.09003
B24      0.02231   0.32124  -0.09628
B25      0.29169  -0.02651  -0.09688
O1     -0.07059  -0.13696   0.41471
O2      0.14393   0.08131   0.41638
O3     -0.07537   0.07833   0.41615
O4     -0.14711  -0.07338   0.57647
O5      0.06116   0.14914   0.57996
O6      0.07619  -0.06027   0.57748
O7     -0.21709  -0.14067   0.30132
O8     -0.14741  -0.28642   0.28834
O9      0.12588  -0.07184   0.29911
O10      0.29066   0.13268   0.28931
O11      0.07206   0.21516   0.30160
O12     -0.13816   0.15903   0.28528
O13     -0.13766  -0.19588  -0.29272
O14     -0.28279  -0.12745  -0.28583
O15     -0.08466   0.13876  -0.29841
O16      0.13017   0.27776  -0.28157
O17      0.21723   0.07588  -0.30155
O18      0.14929  -0.13727  -0.29477
O19     -0.23096   0.03159  -0.17160
O20     -0.07864   0.24559  -0.15485
O21     -0.01265  -0.23831  -0.18324
O22     -0.22011  -0.29427  -0.14063
O23      0.23192   0.21172  -0.17262
O24      0.31272   0.07613  -0.15123
O25      0.01623  -0.22834   0.17816
O26      0.22986  -0.08545   0.15779
O27     -0.26005  -0.01881   0.19050
O28     -0.32673  -0.23053   0.15665
O29      0.22305   0.23486   0.18342
O30      0.07038   0.28984   0.14387
O31     -0.32148  -0.17831  -0.11819
O32      0.19722  -0.14101  -0.12842
O33      0.13239   0.32205  -0.11487
O34     -0.19200  -0.31048   0.12167
O35     -0.14703   0.18024   0.11505
O36      0.32152   0.12670   0.12033
O37     -0.33615  -0.32211   0.00424
O38      0.32250  -0.01174   0.00100
O39     -0.00654   0.33186  -0.00030
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Coordination Sequence :
#
# PCOD6100210 AlB24O39        R =  0.0107  150
#   4
#   1  6 12  6
#    6  12   6   6  12   6   2   6  12   0
#    3   8  11   7   8   9   6   7   6   0
#    3   5   9  12   8   6  12   6   4   0
#    3   5   8  10  11   9   6   9   9   0
#
#_framework_density   13.88
#
