data_PCOD6103786
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB6O12        PCOD6103786 R =  0.0094
Probable space group: P 2/C
;
_chemical_formula_sum  "Al B6 O12"
_cell_formula_units_Z    2
_cell_length_a         16.7099
_cell_length_b          6.7018
_cell_length_c         13.1340
_cell_angle_alpha     90.000
_cell_angle_beta      99.061
_cell_angle_gamma     90.000
_cell_volume          1452.48
_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     -0.00173   0.48833  -0.00379
Al2     -0.00064   0.51064   0.49334
B3     -0.03029  -0.15705  -0.16944
B4      0.04185  -0.14394   0.66224
B5      0.02907   0.13545   0.16380
B6     -0.05134   0.15672   0.32798
B7      0.07352   0.45174  -0.19617
B8     -0.06816   0.45285   0.69151
B9     -0.07356  -0.43899   0.18974
B10      0.07227  -0.45732   0.29994
B11      0.10220  -0.23012   0.15660
B12     -0.11278  -0.21338   0.33152
B13     -0.10097   0.21094  -0.16629
B14      0.10550   0.23189   0.65643
O1      0.03245   0.27417   0.08760
O2      0.07121   0.40895  -0.09397
O3     -0.08296   0.32141  -0.07741
O4     -0.03655   0.70226  -0.09541
O5     -0.07526   0.57076   0.08481
O6      0.07950   0.65529   0.06957
O7     -0.03688   0.28843   0.40869
O8     -0.07326   0.44282   0.58599
O9      0.08021   0.34724   0.57070
O10      0.03580   0.73224   0.57813
O11      0.07392   0.57811   0.40345
O12     -0.08182   0.67180   0.41566
O13     -0.07193   0.01914  -0.16639
O14      0.00784  -0.19484  -0.25275
O15      0.07794   0.03883   0.65704
O16     -0.01032   0.17622   0.24561
O17      0.06850  -0.04324   0.15893
O18     -0.09608  -0.01215   0.33712
O19      0.00303   0.52450  -0.25271
O20      0.11826   0.32871  -0.24980
O21     -0.10852   0.31418   0.74183
O22     -0.00277  -0.50875   0.24672
O23     -0.11820  -0.30362   0.23636
O24      0.11831  -0.33307   0.24865
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Coordination Sequence :
#
# PCOD6103786 AlB6O12         R =  0.0094   13
#   4
#   2  4  4  4
#    6  10  10  18  28  26  28  40  44   0
#    3   9  16  18  21  28  34  36  40   0
#    3   7  12  17  21  27  33  34  40   0
#    3   8  16  19  20  29  35  35  41   0
#
#_framework_density    9.64
#
