data_PCOD6100592
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100592 R =  0.0081
Probable space group: P 63/M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         10.9144
_cell_length_b         10.9144
_cell_length_c         19.8336
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2046.11
_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      0.00298   0.00033  -0.00194
Al2      0.00181   0.00628   0.49729
B3      0.11488   0.22089  -0.12292
B4     -0.21627  -0.10179  -0.11905
B5      0.10738  -0.12102  -0.12043
B6     -0.12827  -0.22291   0.38183
B7      0.22090   0.10692   0.37737
B8     -0.10506   0.12042   0.37728
B9     -0.11826  -0.22589   0.11710
B10      0.21970   0.09988   0.11609
B11     -0.11183   0.10834   0.11795
B12      0.12653   0.21557   0.61801
B13     -0.21936  -0.09737   0.61668
B14      0.10902  -0.11549   0.61561
B15      0.14155   0.26884   0.31477
B16     -0.27006  -0.12320   0.31728
B17      0.10997  -0.14122   0.31478
B18     -0.13424  -0.25795   0.81371
B19      0.26070   0.11821   0.81371
B20     -0.12281   0.14679   0.81858
B21     -0.13675  -0.25964  -0.32211
B22      0.27551   0.11862  -0.31998
B23     -0.11280   0.14059  -0.31519
B24      0.12856   0.25439   0.18170
B25     -0.26757  -0.13127   0.18124
B26      0.12101  -0.14486   0.18047
O1      0.08537   0.16157  -0.05936
O2     -0.16543  -0.08104  -0.05421
O3      0.07652  -0.08920  -0.05784
O4     -0.08011  -0.16191   0.05488
O5      0.17103   0.07932   0.05061
O6     -0.07174   0.08709   0.05515
O7     -0.08657  -0.16127   0.44439
O8      0.16519   0.08176   0.44155
O9     -0.07636   0.09085   0.44099
O10      0.08984   0.17085   0.55242
O11     -0.16185  -0.06865   0.55290
O12      0.08099  -0.07714   0.55392
O13      0.20609   0.19953  -0.16245
O14      0.00897   0.23336  -0.15413
O15     -0.21346  -0.20663  -0.15649
O16     -0.20201   0.01451  -0.15333
O17     -0.00585  -0.22098  -0.15716
O18      0.21360  -0.01164  -0.15651
O19     -0.23531  -0.21219   0.35075
O20     -0.02377  -0.21865   0.34114
O21      0.22129   0.21565   0.34206
O22      0.20010  -0.01051   0.34206
O23      0.00870   0.22126   0.34117
O24     -0.21425   0.01222   0.34203
O25     -0.22066  -0.21572   0.15307
O26     -0.01151  -0.22815   0.15317
O27      0.20490   0.19875   0.15291
O28      0.20639  -0.01581   0.15043
O29     -0.00598   0.20866   0.15799
O30     -0.22359  -0.00325   0.15014
O31      0.23368   0.20417   0.64856
O32      0.02277   0.21068   0.65952
O33     -0.21605  -0.20584   0.65065
O34     -0.20639   0.01437   0.65440
O35     -0.00625  -0.21778   0.65008
O36      0.22100  -0.01478   0.65276
O37      0.15991   0.30200   0.24712
O38     -0.29647  -0.14333   0.24914
O39      0.13350  -0.16039   0.24853
O40     -0.15177  -0.28852   0.74598
O41      0.30489   0.13596   0.74773
O42     -0.13774   0.16119   0.75062
#
#_symmetry_space_group_name_H-M  P 63/M
#_symmetry_Int_Tables_number  176
#
#   Coordination Sequence :
#
# PCOD6100592 AlB12O21        R =  0.0081  176
#   3
#   2 12 12
#    6   6   6   6   2   6   6   6   6   0
#    3   7   7   5   6   4   6   6   4   0
#    3   5   7   7   6   6   4   4   6   0
#
#_framework_density   12.71
#
