data_PCOD6102508
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB14O24       PCOD6102508 R =  0.0088
Probable space group: P M N A
;
_chemical_formula_sum  "Al B14 O24"
_cell_formula_units_Z    2
_cell_length_a         11.9001
_cell_length_b         17.7894
_cell_length_c         15.3122
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3241.51
_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      0.49208  -0.00313  -0.00527
Al2      0.00393  -0.00654   0.50629
B3      0.30151   0.12637  -0.02906
B4      0.19629  -0.13022   0.48038
B5      0.19489   0.12162   0.52604
B6      0.30567  -0.12755   0.02409
B7     -0.31725  -0.12909   0.02851
B8      0.81389   0.12205   0.52576
B9      0.81419  -0.13184   0.47412
B10     -0.31087   0.11805  -0.02578
B11     -0.11228  -0.08286  -0.02067
B12      0.61159   0.07016   0.48056
B13      0.60937  -0.08208   0.49630
B14     -0.10943   0.06668  -0.02134
B15      0.10200   0.07071   0.02298
B16      0.39779  -0.08130   0.52482
B17      0.39873   0.07039   0.50056
B18      0.09979  -0.07977   0.02303
B19      0.33531  -0.14106   0.19593
B20      0.15943   0.14635   0.69349
B21      0.16784  -0.14504   0.30738
B22      0.32812   0.14644  -0.19466
B23     -0.33931   0.13829  -0.19867
B24      0.83209  -0.13942   0.30436
B25      0.83379   0.14413   0.69433
B26     -0.34439  -0.13844   0.19668
B27     -0.00262   0.04668   0.70201
B28      0.49067  -0.04096   1.19823
B29      0.49132   0.04689  -0.20232
B30     -0.00046  -0.04827  -0.69668
O1      0.38316   0.07493  -0.00761
O2      0.37681  -0.07658  -0.01462
O3      0.50256   0.00239  -0.12906
O4      0.60239  -0.08043  -0.00289
O5      0.60833   0.06977   0.00530
O6      0.48045  -0.00589   0.11848
O7      0.11431  -0.08350   0.51263
O8      0.11961   0.06688   0.50189
O9      0.00072   0.00006   0.63018
O10     -0.10665   0.07032   0.50051
O11     -0.11085  -0.08092   0.50840
O12      0.00569  -0.01164   0.38235
O13      0.19429   0.11269   0.00051
O14      0.31286   0.16333  -0.10758
O15      0.30325  -0.12460   0.51408
O16      0.18689  -0.15444   0.39523
O17      0.30509   0.11520   0.49901
O18      0.17515   0.15616   0.60513
O19      0.19296  -0.12228   0.00394
O20      0.33090  -0.15235   0.10711
O21     -0.20771  -0.12227   0.00066
O22     -0.33362  -0.15921   0.11041
O23      0.70572   0.11285   0.49575
O24      0.82665   0.15641   0.60571
O25      0.70369  -0.12650   0.50033
O26      0.83247  -0.15926   0.39126
O27     -0.20191   0.10830   0.00214
O28     -0.32435   0.14400  -0.10998
O29     -0.12392  -0.00804  -0.04147
O30     -0.00681  -0.10551   0.00541
O31      0.62192  -0.00676   0.47937
O32      0.50540   0.09920   0.49163
O33      0.50394  -0.11022   0.51282
O34     -0.00330   0.09308  -0.00371
O35      0.11581  -0.00469   0.04033
O36      0.38610  -0.00452   0.52000
O37      0.24897  -0.16574   0.24826
O38      0.39755  -0.08101   0.22518
O39      0.09370   0.08686   0.71976
O40      0.24562   0.16825   0.74777
O41      0.09205  -0.09099   0.28165
O42      0.39047   0.08350  -0.21415
O43     -0.41374   0.08497  -0.22878
O44     -0.25589   0.16300  -0.25360
O45      0.74029  -0.15673   0.25390
O46      0.89690  -0.07874   0.28073
O47      0.89761   0.08310   0.71950
O48     -0.40776  -0.07561   0.21481
#
#_symmetry_space_group_name_H-M  P M N A
#_symmetry_Int_Tables_number   53
#
#   Coordination Sequence :
#
# PCOD6102508 AlB14O24        R =  0.0088   53
#   5
#   2  8  8  8  4
#    6   8   8  12  18  28  24  24  30   0
#    3   8   9  11  19  20  26  27  29   0
#    3   5   9  13  14  19  24  27  31   0
#    3   5  10  15  14  20  23  29  34   0
#    3   7  10  12  20  20  26  27  29   0
#
#_framework_density    9.25
#
