data_PCOD6100227
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100227 R =  0.0097
Probable space group: P 3 2 1
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    1
_cell_length_a         16.5789
_cell_length_b         16.5789
_cell_length_c          4.6696
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1111.53
_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     -0.00063  -0.00083   0.50511
B2      0.05473   0.19312   0.21629
B3     -0.19563  -0.13261   0.19615
B4      0.12723  -0.06323   0.18181
B5      0.19487   0.06397  -0.20152
B6     -0.12679  -0.19196  -0.19148
B7     -0.06202   0.12790  -0.19027
B8      0.23421   0.28659   0.25011
B9     -0.29205  -0.04971   0.24114
B10      0.04477  -0.24357   0.23513
B11      0.28542   0.24171  -0.24200
B12     -0.05047  -0.29312  -0.25489
B13     -0.24199   0.04502  -0.24849
O1      0.04611   0.10752   0.27291
O2     -0.11243  -0.05853   0.28742
O3      0.05334  -0.05133   0.25522
O4      0.11101   0.05623   0.72350
O5     -0.04864  -0.10861   0.74096
O6     -0.05237   0.05147   0.75738
O7     -0.00333   0.19278   0.00490
O8      0.14353   0.26821   0.23898
O9     -0.19053  -0.19051  -0.00564
O10     -0.27180  -0.12018   0.20543
O11      0.19144  -0.00049  -0.00823
O12      0.11371  -0.15185   0.20785
O13      0.27054   0.15275  -0.20647
O14     -0.11944  -0.27039  -0.22450
O15     -0.15021   0.11457  -0.22994
O16      0.27528   0.28474  -0.00358
O17      0.26497   0.26529   0.49664
O18     -0.28624   0.00174   0.00229
O19     -0.27273  -0.00532   0.50207
O20     -0.00176  -0.28853  -0.01076
O21     -0.00297  -0.27269   0.48957
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Coordination Sequence :
#
# PCOD6100227 AlB12O21        R =  0.0097  150
#   3
#   1  6  6
#    6  12   8  12  12   8  12   0   0   0
#    3   9  15  11  10  12  11   0   0   0
#    3   6  11  16  14  13  13   0   0   0
#
#_framework_density   11.70
#
