data_PCOD6102363
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB4O9         PCOD6102363 R =  0.0109
Probable space group: P B A N
;
_chemical_formula_sum  "Al B4 O9"
_cell_formula_units_Z    4
_cell_length_a          8.9797
_cell_length_b         14.7136
_cell_length_c         14.6012
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1929.16
_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      0.00063  -0.00472   0.49755
Al2      0.50271   0.49858   0.50125
Al3      0.49772   0.00610   0.49461
Al4      0.00151   0.50491   0.50489
B5      0.24414   0.15807   0.50063
B6      0.24461   0.34564   0.50092
B7     -0.25772  -0.15484   0.49405
B8     -0.24772   0.65799   0.50229
B9      0.25689  -0.08432   0.62684
B10      0.24422   0.57774   0.63363
B11      0.24440  -0.08160  -0.63372
B12      0.26893   0.58222  -0.62325
B13     -0.25047   0.08719  -0.63198
B14      0.76892   0.42251  -0.62524
B15      0.75771   0.07859   0.62739
B16     -0.26277   0.41825   0.63085
B17      0.26856  -0.25361   0.60767
B18      0.28282  -0.24841  -0.57890
B19     -0.20356   0.25203  -0.58968
B20     -0.21478   0.24959   0.59811
O1      0.12125   0.10193   0.50697
O2     -0.12288  -0.11004   0.48838
O3      0.12829  -0.06793   0.57865
O4     -0.11540   0.03429   0.59907
O5      0.11304  -0.04242   0.39443
O6     -0.12855   0.05712   0.41610
O7      0.37699   0.39361   0.50269
O8      0.36208   0.55940   0.57616
O9      0.62658   0.60397   0.49984
O10      0.60171   0.45590   0.60784
O11      0.40078   0.53770   0.39427
O12      0.64222   0.43721   0.42587
O13      0.37924   0.11362   0.49504
O14      0.38077  -0.04221   0.59125
O15      0.62744   0.05831   0.58245
O16      0.61585  -0.10171   0.49444
O17      0.37060  -0.04551   0.40501
O18      0.61513   0.05336   0.39772
O19      0.11424   0.39517   0.49971
O20     -0.11178   0.61493   0.50922
O21      0.10891   0.53971   0.61126
O22     -0.14321   0.44822   0.58024
O23      0.14683   0.56183   0.42972
O24     -0.10686   0.47196   0.39820
O25      0.23945   0.25181   0.50169
O26     -0.25948  -0.24852   0.49818
O27      0.27751  -0.17290   0.65490
O28      0.23641   0.66871   0.65617
O29      0.23838  -0.17504  -0.63012
O30      0.29286   0.67451  -0.63165
O31     -0.25216   0.18038  -0.64228
O32      0.80321   0.33205  -0.63807
O33      0.77880   0.16938   0.64605
O34     -0.26206   0.32544   0.64473
O35      0.25909  -0.25257   0.51380
O36     -0.21563   0.24989  -0.49605
#
#_symmetry_space_group_name_H-M  P B A N
#_symmetry_Int_Tables_number   50
#
#   Coordination Sequence :
#
# PCOD6102363 AlB4O9          R =  0.0109   50
#   4
#   4  4  8  4
#    6   8  14  22  22  34  38  38  50   0
#    3  10  18  18  29  32  37  44  50   0
#    3  10  12  19  25  26  36  41  43   0
#    3   6  14  14  24  24  32  44  42   0
#
#_framework_density   10.37
#
