data_PCOD6100842
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100842 R =  0.0085
Probable space group: P 63/M C M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         14.2610
_cell_length_b         14.2610
_cell_length_c         15.5762
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2743.43
_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
B1      0.81809  -0.00326   0.62963
B2      0.00191   0.82862   0.62834
B3      0.16875   0.18077   0.63413
B4      0.17525   0.00550   0.13470
B5      0.00902   0.18577   0.13032
B6      0.82546   0.83413   0.13295
B7      0.00036   0.82796   0.86719
B8      0.81757  -0.00151   0.87040
B9      0.18296   0.18611   0.86823
B10      0.00038   0.18635   0.36645
B11      0.17789   0.00586   0.37356
B12      0.82260   0.82299   0.36842
Al13      0.00304   0.00691  -0.00168
Al14     -0.00318   0.00636   0.49863
B15     -0.14667   0.11788   0.25012
B16     -0.10912  -0.25635   0.24777
B17      0.26295   0.15667   0.25447
B18      0.15246  -0.10188  -0.25266
B19      0.10212   0.26132  -0.24474
B20     -0.25206  -0.15328  -0.24890
B21      0.10337  -0.14711   0.25363
B22     -0.25439  -0.09701   0.25467
B23      0.15737   0.26398   0.24915
B24     -0.11468   0.14553  -0.24832
B25      0.25768   0.11092  -0.25165
B26     -0.14801  -0.26161  -0.25257
O1      0.87864  -0.00027   0.56012
O2      0.76175  -0.09812   0.67529
O3      0.85028   0.09085   0.67493
O4     -0.00260   0.90241   0.57453
O5      0.09790   0.86037   0.67088
O6     -0.09122   0.75774   0.67173
O7      0.09629   0.11911   0.57148
O8      0.14537   0.24930   0.67971
O9      0.23104   0.14466   0.67385
O10      0.11041   0.00636   0.07003
O11      0.24209   0.09918   0.17893
O12      0.14287  -0.09001   0.17824
O13      0.00760   0.12084   0.06472
O14     -0.08474   0.15268   0.17655
O15      0.10593   0.24996   0.17149
O16      0.89290   0.90325   0.07091
O17      0.85645   0.76750   0.17253
O18      0.76101   0.86290   0.17864
O19     -0.00228   0.89338   0.93070
O20      0.09475   0.85954   0.82243
O21     -0.09251   0.75708   0.82392
O22      0.89559   0.00873   0.92744
O23      0.76206  -0.09834   0.82689
O24      0.83670   0.09007   0.82601
O25      0.11302   0.11096   0.92606
O26      0.14973   0.25119   0.82908
O27      0.24786   0.15765   0.82273
O28     -0.00395   0.11005   0.42268
O29     -0.09408   0.16518   0.32587
O30      0.09543   0.24713   0.32162
O31      0.11450   0.01169   0.43715
O32      0.24615   0.09953   0.32970
O33      0.14031  -0.08963   0.32904
O34      0.89866   0.89207   0.42613
O35      0.84477   0.75405   0.32227
O36      0.76038   0.85957   0.32895
O37     -0.22576   0.01053   0.25484
O38     -0.00243  -0.23075   0.25242
O39      0.23860   0.23874   0.25452
O40      0.23434   0.00481  -0.25009
O41     -0.00738   0.22462  -0.24302
O42     -0.23006  -0.23698  -0.25131
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Coordination Sequence :
#
# PCOD6100842 AlB12O21        R =  0.0085  193
#   3
#  12  2 12
#    3   8  11   6   7   6   7   6   7   0
#    6  12   6   2   6  12   6   2   6   0
#    3   5  10  13   6   2   6  12   6   0
#
#_framework_density    9.48
#
