data_PCOD6102043
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB2O6         PCOD6102043 R =  0.0061
Probable space group: P M N 21
;
_chemical_formula_sum  "Al B2 O6"
_cell_formula_units_Z    4
_cell_length_a         15.6622
_cell_length_b         16.3122
_cell_length_c          5.0395
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1287.52
_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      0.33611   0.44612   0.93132
B2      0.18118   0.56017   0.44476
B3      0.83475   0.55943   0.42806
B4      0.68291   0.44948   0.92401
Al5      0.38835   0.54989   0.43693
Al6      0.12937  -0.54494   0.93874
Al7      0.88998  -0.54218   0.93519
Al8     -0.37208   0.55136   0.43006
B9     -0.41382   0.66726  -0.06648
B10      0.92782  -0.65882   0.44164
B11      0.09019  -0.66117   0.43285
B12      0.42410   0.66762  -0.05888
O1      0.37451   0.46554   0.69372
O2      0.24910   0.43632   0.93800
O3      0.37582   0.47135   1.16062
O4      0.26851   0.56733   0.43673
O5      0.14430   0.53969   0.68325
O6      0.14222   0.53296   0.21633
O7      0.74768   0.57035   0.42857
O8      0.87615   0.53510   0.65557
O9      0.87436   0.54275   0.18957
O10      0.64371   0.46728   0.68673
O11      0.76991   0.43980   0.93361
O12      0.64187   0.47302   1.15340
O13      0.40026   0.63433   0.18018
O14      0.50818   0.53252   0.43424
O15      0.39881   0.62851   0.71268
O16      0.11691  -0.62264   0.66055
O17      0.00987  -0.52541   0.93770
O18      0.11632  -0.62987   1.19320
O19      0.90237  -0.62774   0.68279
O20      0.90082  -0.61943   1.21518
O21     -0.38652   0.63497   0.17153
O22     -0.38515   0.63010   0.70535
O23     -0.49476   0.70054  -0.06921
O24      1.00848  -0.69262   0.43594
#
#_symmetry_space_group_name_H-M  P M N 21
#_symmetry_Int_Tables_number   31
#
#   Coordination Sequence :
#
# PCOD6102043 AlB2O6          R =  0.0061   31
#   3
#   4  4  4
#    3  12  17  17  28  35   0   0   0   0
#    6   9  15  23  25  30   0   0   0   0
#    3   9  12  18  28  29   0   0   0   0
#
#_framework_density    9.32
#
