data_PCOD6101051
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB22O36       PCOD6101051 R =  0.0086
Probable space group: P -4 M 2
;
_chemical_formula_sum  "Al B22 O36"
_cell_formula_units_Z    1
_cell_length_a         12.3085
_cell_length_b         12.3085
_cell_length_c         16.6527
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2522.86
_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      0.49973   0.50015   0.00261
B2      0.51534   0.49848  -0.19288
B3      0.49716   0.50953   0.19890
B4      0.28959   0.49912   0.20732
B5     -0.29556   0.49831   0.21398
B6      0.50379  -0.29257  -0.21153
B7      0.50610   0.29308  -0.21685
B8      0.33975   0.21170  -0.13622
B9     -0.32791  -0.20819  -0.13017
B10      0.20676  -0.33346   0.11777
B11     -0.20545   0.33277   0.13129
B12      0.33163  -0.19839  -0.13672
B13     -0.33332   0.19799  -0.12849
B14      0.20059   0.32726   0.13473
B15     -0.18803  -0.34655   0.13267
B16      0.39121   0.00290  -0.09937
B17     -0.39085  -0.00670  -0.08646
B18      0.00700  -0.39855   0.07806
B19      0.00199   0.38877   0.08870
B20     -0.29942  -0.33410  -0.00239
B21      0.30633   0.32940  -0.00087
B22     -0.32989   0.30567   0.00513
B23      0.34253  -0.28976   0.00219
O1      0.50021   0.49280  -0.11128
O2      0.49926   0.50817   0.11642
O3      0.36567   0.42356   0.00524
O4      0.57682   0.36642   0.00795
O5      0.42426   0.63464  -0.00190
O6      0.63382   0.57680  -0.00047
O7      0.51861   0.40212  -0.23439
O8      0.50353   0.59816  -0.22908
O9      0.39579   0.50711   0.23374
O10      0.59639   0.50314   0.23647
O11      0.25371   0.39742   0.18563
O12      0.24432   0.58792   0.16965
O13     -0.25484   0.40141   0.18551
O14     -0.24627   0.59178   0.18668
O15      0.40844  -0.24657  -0.18510
O16      0.60062  -0.24810  -0.18612
O17      0.40356   0.26066  -0.19367
O18      0.59358   0.24108  -0.18236
O19      0.35365   0.10218  -0.12440
O20      0.30560   0.27240  -0.07156
O21     -0.33908  -0.10112  -0.10803
O22     -0.28759  -0.27736  -0.07259
O23      0.10386  -0.34431   0.08674
O24      0.28244  -0.27994   0.07129
O25     -0.09921   0.35292   0.11105
O26     -0.27078   0.28700   0.07335
O27      0.33787  -0.08745  -0.12777
O28      0.29876  -0.25537  -0.06954
O29     -0.34361   0.08940  -0.11027
O30     -0.29713   0.26408  -0.06728
O31      0.09047   0.34246   0.12551
O32      0.25572   0.29211   0.06731
O33     -0.07832  -0.36529   0.12546
O34     -0.24095  -0.30863   0.06531
O35      0.49825  -0.00746  -0.07714
O36      0.01194  -0.50738   0.05949
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Coordination Sequence :
#
# PCOD6101051 AlB22O36        R =  0.0086  115
#   6
#   1  2  4  8  4  4
#    6  12   8   8  12  16  32  32  28   0
#    3   9  10   8  10  14  24  32  32   0
#    3   6   9  11  10  17  20  30  32   0
#    3   6  10  12  14  16  20  24  34   0
#    3   6   8  14  16  14  18  27  34   0
#    3   9  12  10  12  20  24  29  31   0
#
#_framework_density    9.12
#
