data_PCOD6100782
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100782 R =  0.0074
Probable space group: P -6 C 2
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    2
_cell_length_a         17.1386
_cell_length_b         17.1386
_cell_length_c         13.5513
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3447.15
_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      0.67780   0.33874  -0.01243
Al2      0.66842   0.33809   0.49883
B3      0.51129   0.16086  -0.10991
B4     -0.14812   0.35633  -0.11433
B5     -0.35337  -0.52099  -0.12155
B6      0.51536   0.16736   0.59990
B7     -0.15775   0.35501   0.60662
B8     -0.35331  -0.50305   0.60258
B9     -0.16112  -0.50944   0.38218
B10     -0.35756   0.15462   0.40014
B11      0.51037   0.34797   0.39158
B12     -0.15223  -0.49351   0.08643
B13     -0.31853   0.19704   0.13115
B14      0.51675   0.34460   0.10349
B15      0.56306   0.46678   0.24656
B16     -0.46435   0.11254   0.24627
B17     -0.10437  -0.56669   0.23075
B18     -0.47660  -0.55726  -0.25563
B19     -0.07836   0.47851  -0.25385
B20      0.56603   0.10016  -0.26131
B21     -0.17227  -0.36007   0.40589
B22      0.35725   0.19168   0.40941
B23     -0.20154   0.16044   0.40030
B24     -0.16212  -0.34640   0.09011
B25      0.35331   0.18864   0.09530
B26     -0.18565   0.16644   0.09675
B27      0.35639   0.16913   0.90858
B28     -0.19483  -0.36290   0.90183
B29     -0.16162   0.19579   0.90418
B30      0.35919   0.16635  -0.40072
B31     -0.19560  -0.35388  -0.40253
B32     -0.17078   0.19161  -0.40960
B33     -0.11284  -0.73038   0.24752
B34      0.72911   0.62025   0.24443
B35     -0.62480   0.11048   0.25115
B36      0.73188   0.11687  -0.24978
B37     -0.62245  -0.72729  -0.24489
B38     -0.10818   0.62155  -0.25395
O1      0.58746   0.22685  -0.06468
O2      0.59091   0.33999   0.07375
O3      0.76477   0.33712  -0.09824
O4      0.70637   0.27754   0.08505
O5      0.65026   0.40134  -0.10958
O6      0.76744   0.45125   0.03965
O7      0.57993   0.25664   0.58892
O8      0.57560   0.32644   0.41312
O9      0.76102   0.34848   0.58426
O10      0.66825   0.23946   0.43446
O11      0.66815   0.43619   0.56363
O12      0.75671   0.41931   0.40880
O13      0.52164   0.11069  -0.18251
O14      0.43006   0.15757  -0.10052
O15     -0.09137   0.43320  -0.16598
O16     -0.13163   0.28566  -0.11220
O17     -0.42499  -0.52497  -0.17158
O18     -0.27876  -0.43867  -0.10357
O19      0.54069   0.11176   0.64582
O20      0.42699   0.14588   0.60737
O21     -0.09725   0.42810   0.66132
O22     -0.14868   0.27991   0.60275
O23     -0.43150  -0.53391   0.65572
O24     -0.28453  -0.41594   0.61659
O25     -0.11072  -0.52616   0.31561
O26     -0.14592  -0.42333   0.39413
O27     -0.43142   0.11369   0.33902
O28     -0.29158   0.13212   0.38714
O29      0.53398   0.42340   0.33575
O30      0.42163   0.28049   0.39417
O31     -0.11488  -0.53333   0.14240
O32     -0.13161  -0.40629   0.10496
O33     -0.40371   0.14867   0.17007
O34     -0.27030   0.15429   0.11392
O35      0.53046   0.41567   0.16243
O36      0.43242   0.26987   0.10038
O37      0.64419   0.54585   0.24200
O38     -0.54639   0.10808   0.23905
O39     -0.11069  -0.64965   0.23607
O40     -0.55541  -0.63863  -0.24868
O41     -0.08735   0.55387  -0.25529
O42      0.65355   0.12008  -0.24856
O43     -0.17372  -0.33047   0.49999
O44     -0.22530  -0.35488   0.33280
O45      0.35463   0.12974   0.34287
O46      0.32898   0.16637   0.50508
O47     -0.14122   0.22393   0.33558
O48     -0.17367   0.16146   0.49575
O49     -0.16699  -0.32410  -0.00653
O50     -0.22300  -0.34867   0.15801
O51      0.33865   0.12760   0.16918
O52      0.32042   0.15824   0.00192
O53     -0.12067   0.22041   0.16416
O54     -0.16146   0.16840  -0.00050
O55      0.35228   0.22922   0.84455
O56     -0.13185  -0.35583   0.83389
O57     -0.21974   0.13460   0.83633
O58      0.35543   0.22166  -0.32957
O59     -0.13219  -0.35407  -0.34048
O60     -0.22301   0.13128  -0.33773
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Coordination Sequence :
#
# PCOD6100782 AlB18O30        R =  0.0074  188
#   5
#   2 12  6 12  6
#    6  12  12   8  12  12  12   8  12   0
#    3   9  13  14  11  12  10  12  11   0
#    3   6  15  16  13   8  12  12  12   0
#    3   6  11  15  16  13  12  13  13   0
#    3   6   9  16  15  14  14  12  12   0
#
#_framework_density   11.02
#
