data_PCOD6101604
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB4O9         PCOD6101604 R =  0.0112
Probable space group: P 41 2 2
;
_chemical_formula_sum  "Al B4 O9"
_cell_formula_units_Z    4
_cell_length_a         15.5031
_cell_length_b         15.5031
_cell_length_c          8.1239
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1952.55
_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      0.07982   0.27214   0.08127
B2      0.92448   0.72854   0.58556
B3      0.72843   0.07609   0.32412
B4      0.27432   0.91909   0.83666
B5      0.92916   0.26883   0.93029
B6      0.07551   0.73107   0.44299
B7      0.27422   0.07067   0.69139
B8      0.73291   0.92643   0.18430
B9     -0.00899   0.21658  -0.33257
B10      0.01668  -0.22027   0.17175
B11     -0.21736  -0.01042  -0.08734
B12      0.22239   0.01062  -0.57846
B13      0.02059   0.22487   0.36033
B14     -0.00842  -0.23843   0.86441
B15      0.24488  -0.01248   0.11294
B16     -0.23707   0.01165   0.60430
Al17     -0.10206  -0.09942   0.39885
Al18      0.11086   0.10020  -0.09311
Al19      0.09900  -0.10269  -0.34318
Al20     -0.09683   0.10219   0.14267
O1      0.07078   0.26918   0.25003
O2      0.13052   0.20758   0.01438
O3      0.00636   0.29655  -0.00257
O4      0.99856   0.70112   0.50696
O5      0.93088   0.73131   0.75523
O6      0.87915   0.79370   0.50866
O7      0.73657   0.07347   0.49387
O8      0.79237   0.11921   0.23902
O9      0.69942  -0.00026   0.25666
O10      0.30105   0.99368   0.75966
O11      0.27344   0.92494   1.00635
O12      0.20549   0.87596   0.76706
O13      0.93208   0.26149   0.76087
O14      0.88745   0.20249   1.01054
O15      0.07506   0.73994   0.27378
O16      0.11643   0.79504   0.53138
O17      0.26536   0.06781   0.52196
O18      0.21140   0.11577   0.77570
O19      0.74208   0.93186   0.01534
O20      0.79724   0.88372   0.26870
O21      0.04365   0.15960  -0.25213
O22      0.01916   0.25156  -0.47835
O23     -0.03421  -0.15711   0.23907
O24     -0.00952  -0.25938   0.02847
O25     -0.14742   0.03267  -0.02393
O26     -0.25520   0.01751  -0.23067
O27      0.15958  -0.03836  -0.50503
O28      0.26040  -0.01841  -0.72077
O29     -0.04544   0.17301   0.30643
O30      0.03854  -0.16763   0.81744
O31      0.17896   0.04048   0.06353
O32     -0.17042  -0.04121   0.55759
O33     -0.08104   0.00541   0.28356
O34     -0.00420  -0.08109   0.53655
O35      0.08513  -0.00299  -0.21022
O36      0.01247   0.08360   0.04294
#
#_symmetry_space_group_name_H-M  P 41 2 2
#_symmetry_Int_Tables_number   91
#
#   Coordination Sequence :
#
# PCOD6101604 AlB4O9          R =  0.0112   91
#   3
#   8  8  4
#    3   6  12  16  14  12  11  10  10   0
#    3   7  14  16  13  11  10  10  10   0
#    6  12  14  12  10  10  10  10  10   0
#
#_framework_density   10.24
#
