data_PCOD6100367
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB6O12        PCOD6100367 R =  0.0102
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al B6 O12"
_cell_formula_units_Z    1
_cell_length_a         12.2254
_cell_length_b         12.2254
_cell_length_c          6.1401
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           794.76
_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      0.82673  -0.00332   0.05937
B2      0.00356   0.82051   0.05578
B3      0.17383   0.17501   0.05695
B4      0.00010   0.17147   0.82042
B5      0.17560   0.00037   0.81981
B6      0.82971   0.82110   0.82182
Al7      0.00081  -0.00442   0.43730
O1      0.86970  -0.00934   0.26395
O2      0.78599  -0.11056  -0.06595
O3      0.89352   0.10936  -0.05147
O4      0.00617   0.87249   0.25595
O5     -0.10946   0.77312  -0.05544
O6      0.11112   0.88745  -0.06862
O7      0.12326   0.12668   0.25854
O8      0.11318   0.22232  -0.06809
O9      0.21916   0.10873  -0.05751
O10     -0.00463   0.11829   0.62034
O11      0.13190   0.00176   0.61320
O12      0.87864   0.86483   0.61715
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100367 AlB6O12         R =  0.0102  162
#   2
#   6  1
#    3   6   7   4   4   6   4   4   6   0
#    6   6   2   6   6   2   6   6   2   0
#
#_framework_density    8.81
#
