data_PCOD6100219
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB8O15        PCOD6100219 R =  0.0119
Probable space group: P 3 2 1
;
_chemical_formula_sum  "Al B8 O15"
_cell_formula_units_Z    1
_cell_length_a          9.0357
_cell_length_b          9.0357
_cell_length_c         13.2887
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           939.60
_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      0.00130   0.00249   0.48082
B2      0.26357  -0.08357   0.40664
B3      0.09207   0.35620   0.41234
B4     -0.34809  -0.26238   0.41284
B5     -0.09192   0.25294  -0.43112
B6      0.34796   0.09954  -0.43507
B7     -0.24378  -0.34332  -0.42984
B8      0.33661  -0.32956   0.35495
B9     -0.33136   0.33498  -0.38383
O1      0.11120  -0.08488   0.39753
O2      0.08838   0.20282   0.39973
O3     -0.19931  -0.10824   0.40049
O4     -0.10320   0.09502   0.56485
O5      0.20098   0.10983   0.56271
O6     -0.08720  -0.19583   0.56368
O7      0.28562  -0.21021   0.36487
O8      0.36250   0.00418   0.48852
O9      0.21526   0.50096   0.36550
O10      0.01023   0.36888   0.49667
O11     -0.49502  -0.28129   0.37057
O12     -0.35765  -0.35743   0.49633
O13     -0.22840   0.26440  -0.39531
O14      0.49503   0.23341  -0.39647
O15     -0.25910  -0.49058  -0.39030
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Coordination Sequence :
#
# PCOD6100219 AlB8O15         R =  0.0119  150
#   3
#   1  6  2
#    6   6  12  12  24  18  30  30  36   0
#    3   7  10  16  18  24  24  32  34   0
#    3   6  15  12  21  21  30  27  36   0
#
#_framework_density    9.58
#
