data_PCOD6102320
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6102320 R =  0.0074
Probable space group: P M M M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    1
_cell_length_a         11.5195
_cell_length_b         10.2383
_cell_length_c         15.3134
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1806.07
_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
Al1      0.49878   0.00042   0.00308
B2      0.50401   0.27837  -0.08868
B3      0.48830  -0.27942   0.09052
B4      0.27579  -0.14670  -0.06566
B5     -0.28000   0.14840   0.07778
B6     -0.28262  -0.14767  -0.06447
B7      0.28311   0.15245   0.07746
B8      0.11759  -0.00077   0.01590
B9     -0.11932  -0.00629   0.01483
B10      0.30117  -0.36956   0.01573
B11     -0.30761   0.36945  -0.00903
B12     -0.32107  -0.37433   0.01612
B13      0.31561   0.37257  -0.01458
O1      0.49768   0.14603  -0.07375
O2      0.49960  -0.14652   0.07917
O3      0.37937  -0.07980  -0.06380
O4      0.38447   0.08139   0.07431
O5      0.61770   0.08019   0.07044
O6      0.61380  -0.08110  -0.06739
O7      0.40422   0.34836  -0.07245
O8      0.60814   0.33767  -0.06915
O9      0.38088  -0.33549   0.07875
O10      0.58372  -0.35365   0.06848
O11      0.17773  -0.07930  -0.04109
O12      0.27825  -0.27863  -0.04811
O13     -0.17801   0.07982   0.06771
O14     -0.27973   0.27775   0.05302
O15     -0.18322  -0.08084  -0.04231
O16     -0.28801  -0.27737  -0.04073
O17      0.17953   0.08781   0.06463
O18      0.28891   0.27864   0.04639
O19     -0.00101   0.00445   0.00866
O20      0.28322  -0.50015  -0.00045
O21     -0.28365   0.49943   0.00437
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD6102320 AlB12O21        R =  0.0074   47
#   5
#   1  2  4  2  4
#    6   6   6  10  12  22  22  18  26   0
#    3   7   7   7  12  15  23  27  23   0
#    3   7   8   9  16  17  20  24  22   0
#    3   5   9  13  14  17  19  21  27   0
#    3   5   8  10  11  16  21  24  27   0
#
#_framework_density    7.20
#
