data_PCOD6101420
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB14O24       PCOD6101420 R =  0.0113
Probable space group: P 4/M
;
_chemical_formula_sum  "Al B14 O24"
_cell_formula_units_Z    2
_cell_length_a         16.7732
_cell_length_b         16.7732
_cell_length_c          8.5611
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2408.59
_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      0.00359   0.50239   0.48793
Al2      0.49961  -0.00791   0.51485
B3      0.04343   0.65247   0.69960
B4     -0.03976  -0.64700   0.70382
B5     -0.65311   0.04471   0.70942
B6      0.64955  -0.04634   0.70805
B7     -0.05014  -0.64724  -0.71129
B8      0.04143   0.65281  -0.72251
B9      0.64645  -0.04785  -0.71523
B10     -0.64361   0.04318  -0.70518
B11     -0.71736  -0.09314  -0.69931
B12      0.70636   0.09568  -0.70692
B13      0.08734  -0.71778  -0.71598
B14     -0.09819   0.71661  -0.69523
B15      0.71428   0.09635   0.71066
B16     -0.72189  -0.09325   0.71077
B17     -0.09642   0.71516   0.71971
B18      0.09765  -0.71709   0.69318
B19     -0.73251   0.12249   0.49016
B20      0.73276  -0.12263   0.48315
B21     -0.12691  -0.72774   0.50605
B22      0.11449   0.74102   0.48692
B23     -0.88540   0.16998   0.48816
B24      0.88386  -0.17196   0.51297
B25     -0.17996  -0.88013   0.49337
B26      0.16641   0.89176   0.49962
B27      0.14541  -0.61727   0.48248
B28     -0.14588   0.61549   0.51066
B29      0.61254   0.14460   0.51317
B30     -0.62099  -0.14988   0.50841
O1      0.03640   0.57556   0.64483
O2     -0.10018   0.54787   0.49288
O3     -0.02829   0.42818   0.64354
O4      0.10676   0.45526   0.48672
O5      0.03623   0.57533   0.33013
O6     -0.03092   0.42942   0.33186
O7      0.56902  -0.04284   0.67664
O8      0.54719   0.09494   0.52259
O9      0.42383   0.02714   0.66506
O10      0.45079  -0.10998   0.50864
O11      0.57519  -0.04143   0.36295
O12      0.43151   0.02908   0.35317
O13     -0.02159   0.68976   0.76521
O14      0.09653   0.70169   0.62371
O15      0.02711  -0.68777   0.75281
O16     -0.09998  -0.69342   0.64254
O17     -0.69600  -0.01995   0.76360
O18     -0.69611   0.10103   0.62802
O19      0.68539   0.02315   0.75730
O20      0.69344  -0.09711   0.61506
O21      0.01287  -0.69296  -0.76326
O22     -0.10839  -0.68680  -0.62844
O23     -0.03022   0.68685  -0.76472
O24      0.09514   0.70277  -0.65016
O25      0.68038   0.02309  -0.76240
O26      0.69879  -0.10448  -0.65894
O27     -0.68417  -0.02364  -0.75572
O28     -0.68995   0.10302  -0.64235
O29     -0.66517  -0.14513  -0.62754
O30     -0.79190  -0.08669  -0.63277
O31      0.65137   0.14226  -0.62895
O32      0.78190   0.09851  -0.64306
O33      0.13693  -0.66018  -0.65396
O34      0.09176  -0.79211  -0.64743
O35     -0.14801   0.66282  -0.62155
O36     -0.08978   0.78862  -0.61886
O37      0.65916   0.14800   0.64589
O38      0.78643   0.09524   0.63215
O39     -0.66487  -0.14186   0.64410
O40     -0.79597  -0.09468   0.64058
O41     -0.14174   0.65614   0.65026
O42     -0.10360   0.78974   0.65347
O43      0.14488  -0.66142   0.61857
O44      0.09596  -0.79187   0.62588
O45     -0.81393   0.12962   0.48325
O46      0.81417  -0.12971   0.49389
O47     -0.13992  -0.80846   0.49726
O48      0.12265   0.82242   0.48894
#
#_symmetry_space_group_name_H-M  P 4/M
#_symmetry_Int_Tables_number   83
#
#   Coordination Sequence :
#
# PCOD6101420 AlB14O24        R =  0.0113   83
#   6
#   2  8  8  4  4  4
#    6   6   4   6  10  10  18  18  14   0
#    3   7   7   7   8  14  14  16  16   0
#    3   4   7   8  10   9  13  14  20   0
#    3   5   8   6   8  11  15  13  19   0
#    3   5   5   9   9   9  11  18  16   0
#    3   6   5   5   8  13  11  17  18   0
#
#_framework_density   12.46
#
