data_PCOD6101436
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al3B28O51      PCOD6101436 R =  0.0069
Probable space group: P 4/M
;
_chemical_formula_sum  "Al3 B28 O51"
_cell_formula_units_Z    1
_cell_length_a         14.6188
_cell_length_b         14.6188
_cell_length_c         11.3647
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2428.73
_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     -0.00374  -0.00362   0.83594
Al2      0.00331  -0.00005   0.16911
Al3      0.00129  -0.00493   0.50250
B4      0.11529  -0.19455   0.50354
B5     -0.11521   0.18324   0.50787
B6      0.18940   0.11098   0.49706
B7     -0.18601  -0.12283   0.50872
B8     -0.11931   0.17611   0.12506
B9      0.12353  -0.17988   0.12207
B10     -0.17908  -0.11267   0.12868
B11      0.18285   0.11699   0.11673
B12      0.11948  -0.18137  -0.11395
B13     -0.11768   0.17612  -0.11539
B14      0.18024   0.10708  -0.12184
B15     -0.18450  -0.11699  -0.11085
B16     -0.09958   0.28136   0.30788
B17      0.09789  -0.28963   0.30253
B18     -0.28490  -0.10004   0.31638
B19      0.29058   0.08937   0.29612
B20      0.09093  -0.28905  -0.29343
B21     -0.09347   0.28325  -0.29477
B22      0.28623   0.08778  -0.30850
B23     -0.28978  -0.09809  -0.29348
B24     -0.01942  -0.41095   0.39044
B25      0.01155   0.40922   0.38604
B26      0.41939  -0.01852   0.37580
B27     -0.40203   0.02379   0.40016
B28      0.02010   0.40711  -0.38271
B29     -0.01824  -0.41332  -0.37700
B30     -0.41653   0.01729  -0.37233
B31      0.40490  -0.02809  -0.39478
O1     -0.00237  -0.00765   0.66948
O2     -0.00387   0.00054   1.00273
O3      0.07912  -0.10348   0.84308
O4     -0.08656   0.09678   0.83320
O5      0.09691   0.07900   0.83541
O6     -0.10420  -0.08616   0.83969
O7      0.00713  -0.00182   0.33573
O8     -0.08100   0.09895   0.17393
O9      0.08710  -0.09917   0.16275
O10     -0.09601  -0.08426   0.17230
O11      0.10264   0.08376   0.16316
O12      0.08263  -0.10648   0.50358
O13     -0.08046   0.09616   0.50265
O14      0.10236   0.07678   0.50908
O15     -0.09984  -0.08650   0.49682
O16      0.12624  -0.23974   0.39844
O17      0.11834  -0.24253   0.60749
O18     -0.12553   0.23159   0.40491
O19     -0.12111   0.22845   0.61353
O20      0.23430   0.10263   0.39157
O21      0.23991   0.12505   0.59749
O22     -0.23611  -0.13773   0.40808
O23     -0.23147  -0.11446   0.61404
O24     -0.12216   0.18401   0.00485
O25     -0.12343   0.25169   0.19700
O26      0.13815  -0.18992   0.00372
O27      0.11513  -0.25624   0.19176
O28     -0.19310  -0.11695   0.00941
O29     -0.25272  -0.11290   0.20390
O30      0.19369   0.11784  -0.00326
O31      0.25922   0.11569   0.18723
O32      0.11691  -0.25776  -0.18446
O33     -0.11231   0.25457  -0.18208
O34      0.25405   0.10367  -0.19665
O35     -0.26082  -0.11954  -0.18149
O36     -0.02741   0.34103   0.31921
O37      0.02767  -0.35069   0.31980
O38     -0.33412  -0.02220   0.34061
O39      0.35665   0.02271   0.30268
O40      0.01824  -0.34819  -0.30305
O41     -0.02080   0.34094  -0.31472
O42      0.33494   0.00900  -0.32931
O43     -0.35454  -0.03042  -0.30508
O44     -0.01482  -0.50237   0.36220
O45     -0.03233  -0.38931   0.50726
O46      0.03560   0.38869   0.50016
O47      0.50929   0.00813   0.36492
O48      0.39012  -0.04225   0.48694
O49     -0.38781   0.04361   0.51730
O50      0.00274   0.49691  -0.35370
O51     -0.50730  -0.00618  -0.36113
#
#_symmetry_space_group_name_H-M  P 4/M
#_symmetry_Int_Tables_number   83
#
#   Coordination Sequence :
#
# PCOD6101436 Al3B28O51       R =  0.0069   83
#   6
#   2  1  4  8  8  8
#    6  14  22  26  30  42  50  74 110 118
#    6  18  18  26  34  38  54  86  90 122
#    3   9  18  18  27  39  46  63  93 102
#    3   8  16  23  27  32  48  63  84 114
#    3   6  12  20  25  37  48  55  74  99
#    3   5   7  14  27  38  47  54  63  84
#
#_framework_density   12.76
#
