data_PCOD6101701
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB6O12        PCOD6101701 R =  0.0103
Probable space group: P 2 2 2
;
_chemical_formula_sum  "Al B6 O12"
_cell_formula_units_Z    2
_cell_length_a          5.8933
_cell_length_b         13.6660
_cell_length_c         13.8775
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1117.66
_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     -0.00152   0.00358   0.30041
Al2     -0.00147  -0.00612   0.71022
B3      0.38221  -0.11207   0.58558
B4     -0.37107   0.10303   0.58350
B5     -0.36968  -0.10962  -0.57154
B6      0.36732   0.10965  -0.57038
B7      0.37782   0.08584   0.15737
B8     -0.38660  -0.07007   0.15190
B9     -0.38604   0.07870  -0.14386
B10      0.38060  -0.07806  -0.14238
B11      0.37664   0.16015   0.72882
B12     -0.37894  -0.16885   0.72835
B13     -0.37963   0.16727  -0.71082
B14      0.38266  -0.15980  -0.71962
O1      0.17961   0.06932   0.20740
O2     -0.19212  -0.04231   0.19969
O3     -0.18547  -0.05890   0.39427
O4      0.19235   0.05081   0.39948
O5     -0.18272   0.11817   0.31184
O6      0.17979  -0.11069   0.28849
O7      0.19849  -0.05782   0.61521
O8     -0.18549   0.04943   0.61188
O9      0.17619   0.10981   0.71629
O10     -0.17710  -0.12280   0.70710
O11     -0.20001   0.04742   0.80460
O12      0.17942  -0.06161   0.80948
O13      0.47437  -0.17650   0.65113
O14      0.51862  -0.08139   0.51100
O15     -0.47938   0.16080   0.65042
O16     -0.49224   0.07776   0.50248
O17     -0.48728  -0.16595  -0.63724
O18      0.46270   0.17189  -0.63724
O19      0.47809   0.00439   0.11687
O20      0.52805   0.15094   0.19931
O21     -0.50128  -0.14676   0.19498
O22     -0.51338   0.00345  -0.10476
O23     -0.51392   0.15316  -0.18358
O24      0.52275  -0.14622  -0.18434
#
#_symmetry_space_group_name_H-M  P 2 2 2
#_symmetry_Int_Tables_number   16
#
#   Coordination Sequence :
#
# PCOD6101701 AlB6O12         R =  0.0103   16
#   4
#   2  4  4  4
#    6   8   8  17  14   4  12  12   4   0
#    3   8  15  13  10  12   8   8  12   0
#    3   6   9  11  16  16   8   8  12   0
#    3   7  11  12  14  14   8   8  12   0
#
#_framework_density   12.53
#
