data_PCOD6103754
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB2O6         PCOD6103754 R =  0.0099
Probable space group: C 2/M
;
_chemical_formula_sum  "Al B2 O6"
_cell_formula_units_Z    4
_cell_length_a          6.9441
_cell_length_b         12.4765
_cell_length_c         15.5840
_cell_angle_alpha     90.000
_cell_angle_beta     108.604
_cell_angle_gamma     90.000
_cell_volume          1279.61
_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      0.40988   0.61783   0.87172
B2      0.58163   0.61126   0.11185
B3      0.58056   0.39719   0.11916
B4      0.41212   0.39931   0.88032
B5      0.90291   0.11435   0.87112
B6      0.08313   0.10844   0.12031
B7      0.08547   0.89399   0.12318
B8      0.91126   0.90397   0.87249
Al9      0.24212   0.25415  -0.00265
Al10     -0.25587   0.25046  -0.00076
Al11     -0.25574  -0.23976  -0.00729
Al12      0.24634  -0.24124  -0.00479
O1      0.40729   0.50783   0.86481
O2      0.26285   0.66533   0.90131
O3      0.59557   0.66909   0.89661
O4      0.59772   0.50511   0.13689
O5      0.39032   0.65638   0.08271
O6      0.72488   0.65496   0.07811
O7      0.38978   0.35142   0.08893
O8      0.72683   0.34837   0.09014
O9      0.26045   0.35334   0.90745
O10      0.59827   0.34887   0.90842
O11      0.89146   0.00888   0.84393
O12      1.09468   0.15830   0.90473
O13      0.76081   0.15242   0.90829
O14      0.22521   0.15451   0.08714
O15     -0.10910   0.15256   0.09012
O16      0.10063   0.00166   0.14315
O17     -0.10647   0.85070   0.08928
O18      0.23021   0.85146   0.08958
O19      0.76656   0.86468   0.90775
O20      1.10364   0.86109   0.90739
O21     -0.00807   0.31503  -0.00118
O22      0.49138   0.19000  -0.00217
O23     -0.00719  -0.30282  -0.00905
O24     -0.50272  -0.17815  -0.00261
#
#_symmetry_space_group_name_H-M  C 2/M
#_symmetry_Int_Tables_number   12
#
#   Coordination Sequence :
#
# PCOD6103754 AlB2O6          R =  0.0099   12
#   2
#   8  4
#    3   9  17  20  28  32  36   0   0   0
#    6  10  14  24  26  30  40   0   0   0
#
#_framework_density    9.38
#
