data_PCOD6100180
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100180 R =  0.0101
Probable space group: P 3 1 2
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    1
_cell_length_a         13.7908
_cell_length_b         13.7908
_cell_length_c          6.3924
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1052.87
_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      0.00567   0.01142   0.51414
B2      0.16223   0.18720  -0.13673
B3     -0.17738  -0.01607  -0.13764
B4      0.03262  -0.14800  -0.15021
B5     -0.16935  -0.15033   0.17002
B6      0.01962   0.18198   0.16707
B7      0.16212  -0.00898   0.16585
B8     -0.16030   0.16800   0.00081
B9     -0.15061  -0.31390  -0.00491
B10      0.32924   0.16792   0.00139
B11     -0.26740   0.28558   0.03180
B12     -0.27017  -0.53778   0.06351
B13      0.55684   0.28747  -0.02827
O1     -0.10602  -0.10408   0.34633
O2     -0.00387   0.12074   0.34846
O3      0.11852   0.01937   0.33271
O4      0.11651   0.12715   0.68311
O5     -0.10772   0.00266   0.69486
O6      0.01677  -0.09748   0.67809
O7      0.09247   0.17887   0.02433
O8      0.26966   0.21294  -0.08726
O9     -0.17779  -0.08178   0.02438
O10     -0.20512   0.06489  -0.09338
O11      0.09130  -0.08161   0.01657
O12     -0.04967  -0.25629  -0.10684
O13     -0.18770  -0.25325   0.10546
O14     -0.05815   0.20914   0.09684
O15      0.26960   0.06747   0.10463
O16     -0.20725   0.23470  -0.02157
O17     -0.21033  -0.42859  -0.00258
O18      0.44383   0.22714   0.00832
O19     -0.37996   0.23527  -0.01671
O20     -0.21708   0.39948   0.06564
O21     -0.38324  -0.59962   0.01873
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD6100180 AlB12O21        R =  0.0101  149
#   4
#   1  6  3  3
#    6  12   8  18  24  32  60 108  92   0
#    3   9  14  15  21  35  58  79 100   0
#    3   6  12  18  20  42  56  60 100   0
#    3   4   8  18  34  40  42  64  94   0
#
#_framework_density   12.35
#
