data_PCOD6100265
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB4O9         PCOD6100265 R =  0.0093
Probable space group: P 32 2 1
;
_chemical_formula_sum  "Al B4 O9"
_cell_formula_units_Z    3
_cell_length_a         15.3179
_cell_length_b         15.3179
_cell_length_c          7.0186
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1426.19
_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      0.01107   0.22645   0.00420
B2      0.76664   0.77683   0.67106
B3      0.22047   0.98903   0.35361
B4      0.22429   0.00985   0.99161
B5      0.78214   0.76743   0.31687
B6      0.97942   0.21402   0.64719
Al7     -0.11393  -0.00312   0.16389
Al8     -0.00368  -0.11544  -0.17453
Al9      0.10771   0.10993   0.49782
B10      0.18279   0.25344   0.13620
B11     -0.25412  -0.07461  -0.19568
B12      0.07529  -0.18260   0.46612
B13      0.25142   0.18150  -0.14256
B14     -0.06733  -0.25342   0.18443
B15     -0.18896   0.06838  -0.47631
O1     -0.04744   0.12531   0.04490
O2      0.10849   0.27209   0.07244
O3     -0.00401   0.25566  -0.17287
O4      0.73617   0.73496   0.49232
O5      0.86829   0.81814   0.70550
O6      0.72500   0.83073   0.74722
O7      0.17753   1.04711   0.39560
O8      0.17220   0.89182   0.42292
O9      0.25667   1.00065   0.16966
O10      0.12439  -0.05231   0.94679
O11      0.26811   0.10447   0.91086
O12      0.81795   0.86810   0.28184
O13      0.84031   0.72856   0.25023
O14      1.03863   0.17318   0.60077
O15      0.88110   0.16404   0.58309
O16     -0.05196  -0.05310  -0.00403
O17     -0.00090   0.03855   0.32607
O18     -0.22237  -0.04438  -0.01148
O19     -0.17552   0.04281   0.34201
O20     -0.04514  -0.22566  -0.00393
O21      0.04006  -0.00074  -0.33311
O22      0.04193  -0.17616  -0.35538
O23      0.17357   0.21617   0.31799
O24      0.21247   0.17848   0.67926
O25      0.23476   0.23269   0.00094
O26     -0.23106  -0.00435  -0.33735
O27      0.00850  -0.22287   0.31690
#
#_symmetry_space_group_name_H-M  P 32 2 1
#_symmetry_Int_Tables_number  154
#
#   Coordination Sequence :
#
# PCOD6100265 AlB4O9          R =  0.0093  154
#   3
#   6  3  6
#    3   8  13  13  10  10  10  10  10   0
#    6  14  12  10  10  10  10  10  10   0
#    3   8  15  15  11  10  10  10  10   0
#
#_framework_density   10.52
#
