data_PCOD6101726
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB4O9         PCOD6101726 R =  0.0077
Probable space group: P 21 21 2
;
_chemical_formula_sum  "Al B4 O9"
_cell_formula_units_Z    2
_cell_length_a          9.0709
_cell_length_b          6.0939
_cell_length_c         18.6527
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1031.07
_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      0.62750   0.38809   0.35510
B2      0.38882   0.62846   0.35305
B3      0.88535   0.89744   0.63270
B4      0.12816   0.14156   0.63130
Al5      0.00202   0.52182   0.53575
Al6      0.50044   0.01263  -0.54741
B7      0.27846  -0.15805   0.56422
B8     -0.26853   0.18893   0.56012
B9      0.22901   0.33813  -0.57596
B10      0.77507   0.68917  -0.57404
O1      0.51204   0.51525   0.33081
O2      0.59302   0.18154   0.37971
O3      0.73906   0.50096   0.38898
O4      0.27340   0.50452   0.37901
O5      0.40783   0.83470   0.38191
O6      0.90622   0.68590   0.60878
O7      1.00859   1.01618   0.65142
O8      0.77037   1.01435   0.60296
O9      0.09945   0.34954   0.60630
O10      0.24598   0.02785   0.60323
O11     -0.15675   0.31840   0.53399
O12      0.16091   0.72543   0.53737
O13      0.10009   0.36256   0.46211
O14     -0.09519   0.69172   0.46433
O15      0.33803   0.20842  -0.54713
O16      0.66200  -0.18535  -0.54741
O17      0.40802  -0.15515  -0.47408
O18      0.59947   0.18174  -0.47637
#
#_symmetry_space_group_name_H-M  P 21 21 2
#_symmetry_Int_Tables_number   18
#
#   Coordination Sequence :
#
# PCOD6101726 AlB4O9          R =  0.0077   18
#   3
#   4  2  4
#    3   7  15  21  27  34  39  45  50   0
#    6  10  18  22  30  32  44  42  56   0
#    3  11  16  23  28  37  37  49  49   0
#
#_framework_density    9.70
#
