data_PCOD6100194
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100194 R =  0.0097
Probable space group: P 3 1 2
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    1
_cell_length_a         14.6958
_cell_length_b         14.6958
_cell_length_c          6.0404
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1129.74
_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      0.33452   0.66998   0.49228
B2      0.18806   0.47260  -0.20458
B3     -0.46616  -0.26439  -0.21588
B4      0.27191  -0.19247  -0.21245
B5     -0.46806  -0.18385   0.19232
B6      0.26846   0.47135   0.20116
B7      0.19295  -0.27300   0.19892
B8      0.16505  -0.15283   0.48931
B9      0.16332   0.32607   0.50802
B10     -0.32004  -0.15152   0.48157
B11      0.05487  -0.05476   0.42384
B12      0.06437   0.11212   0.51875
B13     -0.10651  -0.04455   0.44740
O1      0.33360   0.56347   0.31146
O2      0.22828   0.66900   0.31046
O3      0.22954   0.56409   0.67501
O4      0.43978   0.77538   0.31022
O5      0.33095   0.77445   0.67244
O6      0.44085   0.67223   0.67509
O7      0.22091   0.47743   0.01025
O8      0.15250   0.37966  -0.31737
O9     -0.47131  -0.22112  -0.01775
O10     -0.37608  -0.21127  -0.34035
O11      0.23180  -0.23677  -0.00962
O12      0.22313  -0.14823  -0.32866
O13     -0.37467  -0.14235   0.30665
O14      0.21832   0.38056   0.32375
O15      0.15551  -0.21948   0.32004
O16      0.09835  -0.11304   0.49711
O17      0.12203   0.21945   0.51899
O18     -0.21251  -0.09590   0.48644
O19      0.10923   0.05226   0.46303
O20     -0.05285  -0.09872   0.42539
O21     -0.04378   0.06022   0.50158
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD6100194 AlB12O21        R =  0.0097  149
#   4
#   1  6  3  3
#    6   9  11  18  24  32  42  66  92 108
#    3   8  13  15  22  31  45  60  79 103
#    3   5  10  18  22  32  48  58  68  96
#    3   4   7  14  30  40  40  56  78  96
#
#_framework_density   11.51
#
