data_PCOD6100626
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB14O24       PCOD6100626 R =  0.0066
Probable space group: P 6 2 2
;
_chemical_formula_sum  "Al B14 O24"
_cell_formula_units_Z    1
_cell_length_a         12.3138
_cell_length_b         12.3138
_cell_length_c         13.0001
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1707.11
_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      0.32933   0.66843   0.53586
B2      0.66582   0.33671   0.49053
B3      0.19643  -0.20996   0.50953
B4      0.20395   0.41218   0.52325
B5     -0.41559  -0.19645   0.51959
B6     -0.20161   0.21299   0.49073
B7     -0.21172  -0.40699   0.50206
B8      0.40959   0.20163   0.49517
B9      0.22874  -0.00716   0.41268
B10      0.01000   0.24786   0.41221
B11     -0.24878  -0.23147   0.41806
B12     -0.23342   0.01551   0.59698
B13     -0.00801  -0.23589   0.59661
B14      0.23921   0.23259   0.59550
Al15     -0.00471   0.00236   0.49986
O1      0.26284   0.54000   0.53247
O2      0.26857   0.73487   0.52034
O3      0.45788   0.72981   0.53525
O4      0.53729   0.27295   0.48536
O5      0.72960   0.27222   0.48418
O6      0.73062   0.46526   0.49230
O7      0.22618  -0.11712   0.43798
O8      0.10462  -0.23172   0.58018
O9      0.11792   0.35159   0.44643
O10      0.23921   0.34386   0.58428
O11     -0.35490  -0.22918   0.44798
O12     -0.34471  -0.09448   0.58148
O13     -0.10103   0.24735   0.42669
O14     -0.22828   0.12480   0.56583
O15     -0.24484  -0.33913   0.43872
O16     -0.11560  -0.34530   0.57114
O17      0.33907   0.10310   0.43005
O18      0.34618   0.23195   0.56602
O19      0.11729  -0.00646   0.41590
O20      0.00371   0.13299   0.41633
O21     -0.13670  -0.12021   0.41765
O22     -0.12503   0.01026   0.58647
O23     -0.01154  -0.12662   0.58501
O24      0.12613   0.12363   0.58387
#
#_symmetry_space_group_name_H-M  P 6 2 2
#_symmetry_Int_Tables_number  177
#
#   Coordination Sequence :
#
# PCOD6100626 AlB14O24        R =  0.0066  177
#   4
#   2  6  6  1
#    3   6   9  15  12  15  21  30  27   0
#    3   5  10  11  16  17  22  23  29   0
#    3   7   8  11  15  22  19  23  24   0
#    6   6   6  12  18  18  24  18  24   0
#
#_framework_density    8.79
#
