data_PCOD6101005
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6101005 R =  0.0075
Probable space group: P -4 2 C
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         16.4159
_cell_length_b         16.4159
_cell_length_c          7.6006
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2048.24
_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     -0.00016  -0.00783   0.00137
Al2     -0.00135  -0.00189   0.50178
B3     -0.18458   0.02218   0.08641
B4      0.18271  -0.05095   0.10284
B5      0.02375   0.18101  -0.07241
B6     -0.03137  -0.18917  -0.10615
B7      0.18563   0.02389   0.42036
B8     -0.18188  -0.04685   0.41312
B9     -0.03624   0.18243   0.59383
B10      0.05097  -0.18338   0.58477
B11      0.33434  -0.06940   0.00765
B12     -0.33191   0.07664   0.00826
B13     -0.07292  -0.33855  -0.01035
B14      0.07052   0.33005   0.01092
B15     -0.33510  -0.07227   0.49994
B16      0.33443   0.07612   0.50489
B17      0.08186  -0.33403   0.50311
B18     -0.07032   0.33660   0.52102
B19      0.00764  -0.41526   0.24527
B20      0.01124   0.41904   0.27240
B21     -0.41554   0.00022  -0.24143
B22      0.41817   0.01232  -0.23385
B23     -0.41738   0.01427   0.26754
B24      0.41694   0.01199   0.24344
B25     -0.00399   0.41793  -0.22377
B26      0.00806  -0.41906  -0.24848
O1     -0.00539  -0.00475   0.25169
O2     -0.11364   0.01471  -0.00774
O3      0.11319  -0.03051   0.01306
O4      0.02290   0.10570   0.00536
O5     -0.02236  -0.12127  -0.00210
O6      0.00382  -0.00456  -0.24835
O7      0.10951   0.03108   0.49355
O8     -0.11210  -0.03559   0.50998
O9     -0.03449   0.10908   0.50578
O10      0.03230  -0.11291   0.49649
O11     -0.18923  -0.00746   0.25454
O12     -0.24920   0.06350   0.01455
O13      0.19429  -0.02153   0.27003
O14      0.25060  -0.07322   0.00827
O15      0.05560   0.24759   0.01258
O16      0.00130   0.18804  -0.24535
O17     -0.06995  -0.25540  -0.03402
O18      0.01589  -0.19724  -0.25371
O19      0.25308   0.05565   0.50214
O20     -0.25131  -0.07385   0.49523
O21     -0.06432   0.25300   0.51782
O22      0.08061  -0.25020   0.49559
O23      0.37323  -0.04458  -0.14368
O24      0.37184  -0.04791   0.16315
O25     -0.37263   0.05582  -0.14346
O26     -0.37470   0.06762   0.16297
O27     -0.04618  -0.37037   0.14696
O28     -0.05561  -0.38476  -0.15727
O29      0.06052   0.37332   0.16466
O30      0.05490   0.37177  -0.14266
O31     -0.37491  -0.04694   0.35004
O32     -0.37326  -0.05456   0.65651
O33      0.37789   0.06663   0.35135
O34      0.37710   0.06604   0.65925
O35      0.06259  -0.37590   0.35186
O36      0.06134  -0.37066   0.66000
O37     -0.04526   0.37910   0.37443
O38     -0.06154   0.37652   0.67941
O39      0.00375  -0.49873   0.24485
O40     -0.49889   0.00392  -0.24858
O41     -0.49982   0.00647   0.24508
O42      0.01217   0.49779  -0.26387
#
#_symmetry_space_group_name_H-M  P -4 2 C
#_symmetry_Int_Tables_number  112
#
#   Coordination Sequence :
#
# PCOD6101005 AlB12O21        R =  0.0075  112
#   5
#   2  8  8  4  4
#    6  14  26  34  46  54  62  94   0   0
#    3   8  16  28  35  47  61  73   0   0
#    3   6  11  19  29  44  59  74   0   0
#    3   6  10  16  26  43  60  75   0   0
#    3   6   8  16  30  43  58  75   0   0
#
#_framework_density   12.69
#
