data_PCOD6101948
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB6O12        PCOD6101948 R =  0.0112
Probable space group: P M C 21
;
_chemical_formula_sum  "Al B6 O12"
_cell_formula_units_Z    2
_cell_length_a         15.7846
_cell_length_b          8.7324
_cell_length_c         10.5768
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1457.88
_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      0.50508   0.46834   0.24835
B2      0.50783   0.52211   0.75513
B3      0.48860   0.17944   0.33048
B4      0.50545  -0.18215   0.83184
Al5      0.49586   0.06570   0.60914
Al6      0.50047  -0.07076   1.11936
B7      0.61010   0.29508   0.76268
B8     -0.60730  -0.31257   1.27134
B9      0.61491  -0.30618   1.26937
B10     -0.60500   0.29714   0.77829
B11      0.42425  -0.22202   0.50025
B12     -0.41977   0.20632   0.99684
B13      0.42178   0.21189   1.00942
B14     -0.41523  -0.20291   0.49161
O1      0.50568   0.31244   0.26597
O2      0.57855   0.55010   0.26584
O3      0.42916   0.54516   0.25702
O4      0.58404   0.44577   0.76125
O5      0.43520   0.43563   0.76222
O6      0.50512   0.67712   0.77430
O7      0.48173   0.18378   0.45958
O8      0.50180   0.03954   0.27410
O9      0.50946  -0.05253   0.75863
O10      0.49902  -0.17454   0.96121
O11      0.58006   0.20516   0.66565
O12      0.41351  -0.07669   0.54984
O13      0.41049   0.18365   0.69071
O14      0.58198  -0.05114   0.52753
O15      0.58645  -0.20423   1.17937
O16      0.41560   0.06515   1.05702
O17      0.41549  -0.20357   1.18339
O18      0.58487   0.06416   1.05392
O19      0.61688   0.22731   0.88001
O20     -0.62040  -0.26190   1.39329
O21      0.63120  -0.24457   1.38689
O22     -0.62120   0.24818   0.89994
O23      0.50700  -0.27420   0.50493
O24     -0.49784   0.27449   1.01572
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Coordination Sequence :
#
# PCOD6101948 AlB6O12         R =  0.0112   26
#   5
#   2  2  2  4  4
#    3   5  15  18  21  28  33  39  43   0
#    3  12  13  18  23  32  29  40  45   0
#    6   9  12  18  26  28  34  37  46   0
#    3   8  10  23  19  28  35  41  37   0
#    3   7  10  14  26  24  31  36  46   0
#
#_framework_density    9.60
#
