data_PCOD6100339
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB30O48       PCOD6100339 R =  0.0052
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al B30 O48"
_cell_formula_units_Z    1
_cell_length_a         13.9919
_cell_length_b         13.9919
_cell_length_c         14.0377
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2380.04
_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      0.00233   0.00436   0.50407
B2      0.18500   0.01331   0.36127
B3      0.00618   0.19168   0.36655
B4     -0.17616  -0.18095   0.36135
B5     -0.00125  -0.18989  -0.36614
B6     -0.19781  -0.00912  -0.36923
B7      0.19018   0.19331  -0.36596
B8      0.30023   0.11937  -0.27017
B9     -0.10813   0.17641  -0.26599
B10     -0.18591  -0.29217  -0.26259
B11     -0.11095  -0.29953   0.25820
B12     -0.17351   0.10469   0.24990
B13      0.28834   0.19071   0.24631
B14     -0.29551  -0.11588   0.26169
B15      0.10668  -0.18145   0.26700
B16      0.18595   0.30738   0.26047
B17      0.11310   0.29370  -0.25899
B18      0.17955  -0.10197  -0.25440
B19     -0.29959  -0.18546  -0.25577
B20      0.31512   0.20369  -0.09495
B21     -0.19421   0.11454  -0.08983
B22     -0.11103  -0.30745  -0.08934
B23     -0.19991  -0.31590   0.08570
B24     -0.11147   0.20961   0.08099
B25      0.30015   0.10923   0.07797
B26     -0.31691  -0.20927   0.09073
B27      0.19770  -0.11327   0.09350
B28      0.11046   0.31639   0.08597
B29      0.20151   0.31237  -0.08521
B30      0.11215  -0.19250  -0.08214
B31     -0.30489  -0.11125  -0.08090
O1      0.12908   0.02837   0.43460
O2      0.00354   0.12338   0.43792
O3     -0.08947  -0.09554   0.40838
O4      0.00345  -0.11374   0.56969
O5     -0.12442  -0.02000   0.57319
O6      0.09589   0.10433   0.59897
O7      0.25626   0.10365   0.30814
O8      0.14714  -0.09098   0.32584
O9     -0.08753   0.15762   0.31289
O10      0.10536   0.27131   0.32943
O11     -0.16209  -0.26140   0.31846
O12     -0.25770  -0.16292   0.32666
O13     -0.10272  -0.26247  -0.32816
O14      0.09175  -0.16386  -0.31390
O15     -0.16497   0.09293  -0.33052
O16     -0.27257  -0.10036  -0.31872
O17      0.27324   0.17462  -0.33644
O18      0.17814   0.27361  -0.31992
O19      0.25097   0.00656  -0.27738
O20      0.32979   0.16607  -0.18102
O21      0.00270   0.24759  -0.27987
O22     -0.14987   0.16467  -0.17538
O23     -0.26051  -0.25638  -0.27431
O24     -0.16783  -0.31622  -0.17168
O25     -0.00145  -0.26346   0.27688
O26     -0.14694  -0.32279   0.16555
O27     -0.25226  -0.00349   0.26598
O28     -0.16383   0.14851   0.16054
O29      0.25937   0.26925   0.26575
O30      0.30844   0.17561   0.15329
O31     -0.33014  -0.16636   0.17438
O32      0.15256  -0.16698   0.17767
O33      0.16308   0.33295   0.17196
O34      0.14518   0.31342  -0.16500
O35      0.17063  -0.13322  -0.16040
O36     -0.32059  -0.17071  -0.16288
O37      0.31244   0.14819  -0.01346
O38      0.27602   0.27614  -0.09308
O39     -0.15972   0.17386  -0.00669
O40     -0.25601   0.00151  -0.08563
O41     -0.16286  -0.32352  -0.00292
O42      0.00107  -0.26471  -0.09220
O43     -0.27245  -0.27728   0.09402
O44      0.00001   0.28244   0.08438
O45      0.26388  -0.00040   0.09403
O46     -0.31894  -0.16182   0.00585
O47      0.15632  -0.16473   0.00775
O48      0.16420   0.32059   0.00303
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100339 AlB30O48        R =  0.0052  162
#   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   6  10  13  12  11  12   9   7   0
#    3   6   8  11  14  13  12  12   9   0
#
#_framework_density   13.02
#
