data_PCOD6100365
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100365 R =  0.0098
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         15.7178
_cell_length_b         15.7178
_cell_length_c          9.0419
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1934.54
_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      0.33901   0.67083  -0.00618
Al2      0.67470   0.34114  -0.00692
B3      0.63355   0.49522   0.15705
B4     -0.47708   0.14757   0.15936
B5     -0.13339  -0.63097   0.16511
B6     -0.49059  -0.63032  -0.16847
B7     -0.13228   0.49737  -0.17250
B8      0.63174   0.14211  -0.16802
B9     -0.62596  -0.48664  -0.18268
B10      0.49413  -0.13751  -0.17963
B11      0.14178   0.63240  -0.16417
B12      0.50057   0.64005   0.16115
B13      0.14621  -0.49047   0.15744
B14     -0.62091  -0.13249   0.15940
B15     -0.62998   0.00767   0.01571
B16      0.00578  -0.63550   0.00719
B17      0.64576   0.64593   0.01744
B18      0.00382   0.63858  -0.00737
B19      0.64282   0.00019  -0.03066
B20     -0.64110  -0.63765  -0.03398
B21     -0.43869   0.00581   0.21210
B22      0.00474  -0.45331   0.22862
B23      0.45078   0.45336   0.20065
B24      0.00426   0.45213  -0.23311
B25      0.45236   0.00233  -0.22879
B26     -0.44697  -0.44829  -0.22499
O1      0.23818   0.66744  -0.12606
O2      0.43957   0.67359   0.11384
O3      0.43445   0.76761  -0.13345
O4      0.24202   0.57392   0.11913
O5      0.33977   0.57152  -0.12523
O6      0.34257   0.77250   0.11213
O7      0.67623   0.44177   0.11130
O8      0.66835   0.23788  -0.12473
O9      0.57918   0.24503   0.12186
O10      0.77103   0.43527  -0.13578
O11      0.77507   0.34277   0.11177
O12      0.57329   0.33913  -0.12384
O13      0.67190   0.58832   0.09878
O14      0.53630   0.44900   0.19857
O15     -0.56531   0.09401   0.08612
O16     -0.43603   0.09477   0.21540
O17     -0.07859  -0.66200   0.08724
O18     -0.08123  -0.54235   0.23743
O19     -0.57965  -0.66667  -0.09719
O20     -0.45325  -0.53886  -0.23155
O21     -0.08059   0.58047  -0.08721
O22     -0.08057   0.45791  -0.23748
O23      0.66753   0.08733  -0.10187
O24      0.54103   0.08941  -0.23385
O25     -0.66266  -0.57846  -0.12034
O26     -0.53242  -0.44476  -0.24031
O27      0.58287  -0.08455  -0.10808
O28      0.45432  -0.08421  -0.23788
O29      0.08966   0.66513  -0.08321
O30      0.09028   0.54160  -0.23089
O31      0.59023   0.67805   0.09115
O32      0.46028   0.54519   0.21240
O33      0.09402  -0.57593   0.07717
O34      0.09142  -0.45541   0.22548
O35     -0.65663  -0.07748   0.09375
O36     -0.52886  -0.07920   0.22158
O37     -0.61638   0.00278  -0.13430
O38      0.00182  -0.61937  -0.14206
O39      0.62176   0.61906  -0.12848
O40      0.00227   0.61700   0.14042
O41      0.62790  -0.00036   0.11968
O42     -0.62544  -0.61417   0.11440
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100365 AlB12O21        R =  0.0098  162
#   3
#   2 12 12
#    6  12   6   3  12  24  12   6  24   0
#    3   8  10   8  10  12  18  16  20   0
#    3   5   9  16   8   4  16  32  16   0
#
#_framework_density   13.44
#
