data_PCOD6102318
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB22O36       PCOD6102318 R =  0.0094
Probable space group: P M M M
;
_chemical_formula_sum  "Al B22 O36"
_cell_formula_units_Z    1
_cell_length_a         14.5448
_cell_length_b         11.8313
_cell_length_c         12.9515
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2228.74
_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      0.50582  -0.00209   0.50631
B2      0.50336   0.01282   0.75784
B3      0.50304  -0.00088  -0.74493
B4      0.49681  -0.21154  -0.76886
B5      0.49744   0.21885  -0.76141
B6      0.49337  -0.20219   0.76503
B7      0.50948   0.22943   0.77918
B8      0.35029   0.30237  -0.66575
B9     -0.35462  -0.28463  -0.65626
B10     -0.33538   0.29473   0.68782
B11      0.33802  -0.28357   0.67580
B12     -0.35362  -0.28547   0.66672
B13      0.36069   0.29684   0.66749
B14      0.34109  -0.27918  -0.67960
B15     -0.34348   0.28893  -0.66675
B16      0.31236   0.50862   0.60326
B17     -0.31789   0.49972   0.60968
B18     -0.32053   0.49820  -0.60129
B19      0.30516   0.51442  -0.60815
B20     -0.31706  -0.15631   0.50779
B21      0.34077   0.16375   0.50208
B22      0.36746  -0.19055   0.50244
B23     -0.35652   0.18991   0.50902
O1      0.50087   0.01126   0.65186
O2      0.38589   0.06149   0.49660
O3      0.45504  -0.14959   0.51377
O4      0.62626  -0.06343   0.51466
O5      0.55644   0.14592   0.49970
O6      0.51111  -0.01237   0.36026
O7      0.49441  -0.09257   0.80169
O8      0.50427   0.11636   0.80586
O9      0.49501  -0.09985  -0.79995
O10      0.48943   0.10535  -0.78504
O11      0.41403  -0.26169  -0.74522
O12      0.57386  -0.24827  -0.71689
O13      0.41936   0.27746  -0.73439
O14      0.58014   0.25350  -0.72044
O15      0.41088  -0.24951   0.73603
O16      0.57233  -0.24195   0.71923
O17      0.43432   0.27668   0.73133
O18      0.59508   0.27216   0.75681
O19      0.32115   0.41239  -0.65535
O20      0.33521   0.22913  -0.58544
O21     -0.34021  -0.39850  -0.64404
O22     -0.31570  -0.21235  -0.58537
O23     -0.31084   0.40564   0.67150
O24     -0.32581   0.22358   0.60429
O25      0.31915  -0.21903   0.58969
O26      0.32142  -0.39747   0.66501
O27     -0.30754  -0.21861   0.59699
O28     -0.34692  -0.40059   0.65322
O29      0.33684   0.40637   0.64526
O30      0.33623   0.21498   0.59717
O31      0.31074  -0.38846  -0.66589
O32      0.33336  -0.20947  -0.59479
O33     -0.32606   0.40315  -0.66184
O34     -0.31695   0.22827  -0.58084
O35      0.30865   0.52044   0.49779
O36     -0.31542   0.48833   0.50429
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD6102318 AlB22O36        R =  0.0094   47
#   6
#   1  2  4  8  4  4
#    6  12   8   8   8   6   8   8   8   0
#    3   9  10   8  10   6   8  10   8   0
#    3   6  11  11   7   9   8   8   9   0
#    3   6  10  11  10   9   8   7   8   0
#    3   6   8  13  11   8   8   8   6   0
#    3   9  10   9   9   9   7   8   8   0
#
#_framework_density   10.32
#
