data_PCOD6103454
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB4O9         PCOD6103454 R =  0.0065
Probable space group: P 21/M
;
_chemical_formula_sum  "Al B4 O9"
_cell_formula_units_Z    2
_cell_length_a          8.6083
_cell_length_b          7.1236
_cell_length_c         16.2060
_cell_angle_alpha     90.000
_cell_angle_beta      91.798
_cell_angle_gamma     90.000
_cell_volume           993.29
_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      0.50621  -0.01165  -0.00396
Al2      0.50505   0.48800  -0.00146
B3      0.30768   0.23629   0.10981
B4     -0.29278  -0.26290  -0.11268
B5      0.19679   0.05299  -0.11492
B6     -0.18213   0.55523   0.10541
B7     -0.18249  -0.07555   0.10511
B8      0.19530   0.42099  -0.11335
B9     -0.00426   0.23993   0.12434
B10      0.02103  -0.26269  -0.13298
O1      0.57191   0.23877  -0.02237
O2      0.36988   0.07522   0.07798
O3      0.34516   0.01616  -0.08586
O4      0.64282  -0.09744  -0.08597
O5      0.66784  -0.03923   0.07775
O6      0.44028  -0.26097   0.01664
O7      0.37057   0.40086   0.08102
O8      0.34255   0.45873  -0.08269
O9      0.66791   0.51645   0.07941
O10      0.63963   0.57525  -0.08423
O11      0.15504   0.23741   0.13196
O12     -0.13819  -0.26483  -0.13084
O13      0.14971   0.23703  -0.12249
O14      0.09814  -0.09408  -0.13200
O15     -0.08034   0.40923   0.11865
O16     -0.13658   0.74002   0.11200
O17     -0.08308   0.07254   0.11862
O18      0.09866   0.56883  -0.13277
#
#_symmetry_space_group_name_H-M  P 21/M
#_symmetry_Int_Tables_number   11
#
#   Coordination Sequence :
#
# PCOD6103454 AlB4O9          R =  0.0065   11
#   4
#   2  2  4  2
#    6  12  18  26  32  36  44  50   0   0
#    3  10  17  24  31  36  45  50   0   0
#    3   8  14  24  30  37  43  50   0   0
#    3   6  17  24  29  38  43  48   0   0
#
#_framework_density   10.07
#
