data_PCOD6100298
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100298 R =  0.0098
Probable space group: P 3 C 1
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_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         16.4964
_cell_length_b         16.4964
_cell_length_c          9.0766
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2139.11
_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      0.32370   0.65311   0.33100
Al2      0.32359   0.65987   0.83626
B3      0.19407   0.51604   0.59005
B4     -0.53371  -0.32797   0.58509
B5      0.32654  -0.20742   0.57700
B6     -0.53935  -0.20445   1.08147
B7      0.33021   0.52142   1.08256
B8      0.19070  -0.33549   1.08819
B9      0.01369   0.45474   0.59590
B10     -0.45408  -0.43170   0.58597
B11      0.45799  -0.02326   0.58246
B12     -0.45682  -0.02058   1.08863
B13      0.45363   0.46456   1.08281
B14      0.01207  -0.43965   1.09723
B15     -0.42910  -0.49030   0.31590
B16      0.49119   0.05382   0.30972
B17     -0.05556   0.43455   0.31872
B18      0.50100   0.44260   0.80796
B19     -0.05799  -0.49139   0.82039
B20     -0.42530   0.06098   0.81589
B21     -0.23945   0.35214   0.29697
B22     -0.35294  -0.59618   0.24355
B23      0.59604   0.23541   0.25089
B24     -0.34432   0.24713   0.81882
B25      0.59646   0.35419   0.76022
B26     -0.23482  -0.58949   0.74648
O1      0.23613   0.55942   0.46006
O2      0.31816   0.74633   0.44695
O3      0.32983   0.55983   0.21701
O4      0.42263   0.66412   0.45266
O5      0.22427   0.64310   0.21214
O6      0.41332   0.74757   0.20563
O7      0.23215   0.55912   0.72201
O8      0.33255   0.57200   0.96070
O9      0.31419   0.74588   0.70781
O10      0.22820   0.65696   0.95713
O11      0.41924   0.66432   0.71372
O12      0.41656   0.76055   0.94884
O13      0.09844   0.45757   0.58991
O14     -0.46792  -0.35616   0.58776
O15      0.38084  -0.11149   0.58009
O16     -0.47333  -0.11105   1.09086
O17      0.37150   0.46677   1.07574
O18      0.09803  -0.35913   1.09004
O19     -0.02977   0.44982   0.46441
O20     -0.00988   0.48616   0.72003
O21     -0.43667  -0.45950   0.45274
O22     -0.48950  -0.49527   0.69917
O23      0.48867   0.02549   0.45267
O24      0.51160   0.00976   0.70736
O25     -0.43756   0.02508   0.95575
O26     -0.49867   0.00377   1.19743
O27      0.49580   0.46457   0.95228
O28      0.50707   0.49694   1.20840
O29     -0.03145  -0.47905   0.96586
O30     -0.00522  -0.49626   1.21780
O31     -0.37725  -0.53392   0.29939
O32      0.52444   0.14762   0.28576
O33     -0.14816   0.37286   0.28704
O34      0.52914   0.37861   0.78011
O35     -0.14910  -0.51650   0.78797
O36     -0.36723   0.15571   0.79648
O37     -0.31225   0.26131   0.28283
O38     -0.26363   0.41966   0.26997
O39     -0.41979  -0.69017   0.23757
O40     -0.41424   0.26996   0.80814
O41     -0.25671   0.32033   0.78287
O42      0.68849   0.42297   0.73866
#
#_symmetry_space_group_name_H-M  P 3 C 1
#_symmetry_Int_Tables_number  158
#
#   Coordination Sequence :
#
# PCOD6100298 AlB12O21        R =  0.0098  158
#   5
#   2  6  6  6  6
#    6   8  15  17  30  32  48  50  66 110
#    3  10  12  20  22  38  40  56  70  84
#    3   6  14  16  26  28  44  58  72  82
#    3   6   9  20  22  32  44  60  70  84
#    3   4   8  15  26  38  46  56  72  98
#
#_framework_density   12.15
#
