data_PCOD6101227
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6101227 R =  0.0080
Probable space group: P 42/M M C
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    2
_cell_length_a         14.3310
_cell_length_b         14.3310
_cell_length_c         15.0133
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3083.39
_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      0.72698   0.49017   0.00095
B2      0.27385   0.49469  -0.00231
B3      0.49548   0.72208   0.50163
B4      0.49389   0.26594   0.49748
B5      0.49785   0.19017  -0.33579
B6      0.49637  -0.19369  -0.33427
B7     -0.18674   0.49767   0.16409
B8      0.18896   0.50237   0.15734
B9      0.49901  -0.20098   0.33567
B10      0.50702   0.19146   0.33183
B11      0.19495   0.49329   0.83141
B12     -0.19236   0.49504   0.83827
B13      0.36027  -0.24302  -0.22863
B14     -0.37595   0.24069  -0.22069
B15      0.24354   0.36777   0.26670
B16     -0.24970  -0.36593   0.26547
B17     -0.36831  -0.23638   0.21453
B18      0.37673   0.24816   0.22130
B19     -0.24641   0.36102   0.73118
B20      0.24155  -0.37233   0.72082
B21     -0.36205   0.25206   0.22055
B22      0.36664  -0.23745   0.21946
B23     -0.24840  -0.37320   0.72631
B24      0.24276   0.36275   0.71621
B25      0.36348   0.23752  -0.22167
B26     -0.37014  -0.24610  -0.22429
B27      0.24614  -0.36432   0.26501
B28     -0.23536   0.37406   0.28071
B29      0.49340  -0.32954  -0.13686
B30      0.48749   0.31105  -0.11578
B31      0.33550   0.49870   0.34664
B32     -0.32611   0.50612   0.36984
B33      0.50758   0.33230   0.12548
B34      0.50087  -0.30170   0.11099
B35     -0.31958   0.49066   0.62602
B36      0.31804   0.49608   0.61921
Al37      0.50013   0.50387  -0.00077
Al38      0.49765   0.49397   0.49819
O1      0.63247   0.50143  -0.00907
O2      0.76717   0.49059   0.08396
O3      0.78275   0.49045  -0.07338
O4      0.21549   0.50583   0.06941
O5      0.36805   0.50644   0.00867
O6      0.23625   0.48928  -0.08603
O7      0.49812   0.62657   0.50012
O8      0.49918   0.77117   0.42322
O9      0.49771   0.76916   0.58119
O10      0.50911   0.21694   0.42022
O11      0.49663   0.36154   0.49597
O12      0.48912   0.22001   0.57754
O13      0.42069   0.19204  -0.28107
O14      0.58265   0.19957  -0.29359
O15      0.41219  -0.19394  -0.29008
O16      0.57751  -0.19683  -0.28538
O17     -0.18291   0.41921   0.21701
O18     -0.19545   0.58081   0.20938
O19      0.19931   0.41853   0.20103
O20      0.19414   0.58384   0.20584
O21      0.41536  -0.20083   0.29046
O22      0.57983  -0.20723   0.28674
O23      0.42388   0.20070   0.28677
O24      0.58660   0.20145   0.28129
O25      0.19621   0.41343   0.78031
O26      0.19808   0.57720   0.78692
O27     -0.19385   0.41414   0.78885
O28     -0.20626   0.57843   0.79444
O29      0.41172  -0.28806  -0.16391
O30      0.28074  -0.28752  -0.25782
O31     -0.43350   0.27526  -0.15508
O32     -0.29183   0.28461  -0.23420
O33      0.29275   0.28920   0.24250
O34      0.28103   0.42074   0.33446
O35     -0.28762  -0.28513   0.23165
O36     -0.29910  -0.41085   0.33151
O37     -0.41771  -0.25998   0.13895
O38      0.42742   0.28909   0.15406
O39     -0.28829   0.40817   0.66195
O40      0.28149  -0.42234   0.65225
O41     -0.28340   0.29616   0.25228
O42     -0.40880   0.29367   0.15099
O43      0.28272  -0.28061   0.23641
O44      0.41902  -0.27340   0.15062
O45     -0.28452  -0.42651   0.65834
O46     -0.29046  -0.28925   0.74580
O47      0.27831   0.41307   0.64599
O48      0.28749   0.28246   0.74250
O49      0.40376   0.27824  -0.14766
O50     -0.42196  -0.29062  -0.15961
O51      0.29955  -0.41580   0.32363
O52     -0.27700   0.42765   0.34560
O53      0.49356  -0.41852  -0.10320
O54      0.49202   0.39655  -0.07490
O55      0.39809   0.49592   0.41529
O56     -0.41469   0.49608   0.40325
O57      0.50566   0.42468   0.10089
O58      0.50703  -0.38893   0.07347
O59     -0.40333   0.49232   0.58205
O60      0.41001   0.49346   0.59331
#
#_symmetry_space_group_name_H-M  P 42/M M C
#_symmetry_Int_Tables_number  131
#
#   Coordination Sequence :
#
# PCOD6101227 AlB18O30        R =  0.0080  131
#   5
#   4  8 16  8  2
#    3   9  12  10  10  12  12   8   6   0
#    3   5  10  14  13  11  10   9  10   0
#    3   5   9  15  14   9   8  12  12   0
#    3   8  13  11   9   9  11  11   9   0
#    6  12  12   8   6  12  12   6   8   0
#
#_framework_density   12.32
#
