data_PCOD6100449
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB30O48       PCOD6100449 R =  0.0097
Probable space group: P -3 M 1
;
_chemical_formula_sum  "Al B30 O48"
_cell_formula_units_Z    1
_cell_length_a         11.7478
_cell_length_b         11.7478
_cell_length_c         14.5297
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1736.60
_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      0.00438   0.00234   0.49793
B2      0.13640  -0.12362   0.61473
B3      0.12991   0.27775   0.60879
B4     -0.26791  -0.12593   0.61439
B5     -0.12962   0.12480  -0.62413
B6      0.27944   0.11986  -0.61462
B7     -0.14070  -0.27718  -0.60908
B8      0.30909   0.26807   0.71500
B9     -0.27742   0.04673   0.71918
B10     -0.04625  -0.31441   0.71047
B11      0.27014   0.30179  -0.71532
B12      0.03765  -0.27433  -0.72087
B13     -0.32500  -0.05132  -0.72360
B14     -0.31758  -0.26986  -0.71589
B15      0.26782  -0.06069  -0.72110
B16      0.05354   0.31944  -0.71215
B17     -0.27085  -0.31662   0.71562
B18     -0.05135   0.26557   0.72038
B19      0.32241   0.04935   0.71411
B20      0.21562  -0.01281  -0.89214
B21      0.00022   0.22865  -0.88227
B22     -0.22417  -0.22586  -0.88940
B23      0.00128   0.21497   0.89039
B24      0.23258   0.00480   0.88368
B25     -0.22777  -0.23308   0.88736
B26     -0.22494  -0.00375   0.88799
B27      0.00048  -0.22145   0.88172
B28      0.23471   0.22970   0.88891
B29     -0.00454  -0.23351  -0.89648
B30     -0.22680  -0.00417  -0.89109
B31      0.21771   0.21706  -0.88725
O1      0.07848  -0.04986   0.59383
O2      0.07906   0.17352   0.54877
O3     -0.14920  -0.05346   0.57043
O4     -0.07034   0.05420   0.40221
O5      0.15742   0.05387   0.42618
O6     -0.07361  -0.16919   0.44655
O7      0.05276  -0.24859   0.64693
O8      0.26040  -0.05319   0.65265
O9      0.24423   0.30456   0.65320
O10      0.04395   0.30643   0.65343
O11     -0.31646  -0.05289   0.65532
O12     -0.29838  -0.24377   0.65466
O13     -0.25054   0.05303  -0.66586
O14     -0.04899   0.25300  -0.65129
O15      0.30907   0.23774  -0.65491
O16      0.31918   0.04223  -0.65944
O17     -0.06427  -0.31309  -0.65938
O18     -0.25837  -0.30187  -0.64684
O19      0.33161   0.16751   0.69166
O20      0.29566   0.28734   0.80697
O21     -0.17658   0.17012   0.69624
O22     -0.28246   0.01212   0.81030
O23     -0.17152  -0.34034   0.69015
O24     -0.01071  -0.28984   0.80195
O25      0.17070   0.32537  -0.69030
O26      0.28059   0.28335  -0.80801
O27      0.16125  -0.17821  -0.69404
O28      0.00775  -0.28307  -0.81316
O29     -0.34918  -0.17397  -0.69681
O30     -0.30834  -0.02593  -0.81678
O31     -0.28255  -0.27603  -0.80553
O32      0.26976  -0.02801  -0.81232
O33      0.01853   0.30181  -0.80395
O34     -0.28547  -0.30240   0.80809
O35     -0.01239   0.26998   0.81039
O36      0.30468   0.01544   0.80604
O37      0.10629  -0.12212  -0.92662
O38      0.22555   0.10720  -0.90866
O39     -0.12115   0.12118  -0.89983
O40      0.10780   0.22238  -0.91323
O41     -0.12620  -0.25006  -0.91723
O42     -0.21461  -0.10965  -0.91846
O43     -0.10889   0.10136   0.91855
O44      0.12376   0.23474   0.91247
O45      0.12009  -0.11269   0.90070
O46      0.23856   0.11856   0.91432
O47     -0.24359  -0.12694   0.90619
O48     -0.11131  -0.22467   0.91387
#
#_symmetry_space_group_name_H-M  P -3 M 1
#_symmetry_Int_Tables_number  164
#
#   Coordination Sequence :
#
# PCOD6100449 AlB30O48        R =  0.0097  164
#   4
#   1  6 12 12
#    6  12  12   0   0   0   0   0   0   0
#    3   9  10   8   0   0   0   0   0   0
#    3   5   8   8   6   0   0   0   0   0
#    3   5   5   5   6   6   0   0   0   0
#
#_framework_density   17.85
#
