data_PCOD6100318
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al3B34O60      PCOD6100318 R =  0.0064
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al3 B34 O60"
_cell_formula_units_Z    1
_cell_length_a         16.4527
_cell_length_b         16.4527
_cell_length_c         15.5346
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3641.74
_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      0.50060  -0.00056   0.50795
Al2      0.00045   0.50623   0.50099
Al3      0.49094   0.49711   0.50026
B4      0.50193  -0.00743   0.30740
B5      0.00157   0.50377   0.29931
B6     -0.49442  -0.49583   0.29913
B7     -0.00191  -0.49822  -0.29638
B8     -0.49715   0.00449  -0.29359
B9      0.48982   0.49037  -0.29663
B10      0.51118   0.15874   0.29045
B11     -0.16814   0.35458   0.27825
B12     -0.35988  -0.53873   0.28728
B13     -0.17318  -0.51991  -0.28179
B14     -0.34651   0.17768  -0.28377
B15      0.51162   0.34107  -0.28742
B16     -0.52366  -0.16915  -0.27567
B17      0.17147  -0.35690  -0.27499
B18      0.35001   0.52456  -0.27973
B19      0.17176   0.52469   0.28065
B20      0.36040  -0.18054   0.28587
B21     -0.51092  -0.34557   0.28644
B22      0.33741  -0.34295   0.22383
B23      0.33271  -0.33198  -0.21700
B24     -0.33575   0.33555  -0.22653
B25     -0.33848   0.31767   0.23177
B26     -0.30797  -0.47837   0.44846
B27      0.45798   0.16368   0.44758
B28     -0.17221   0.30519   0.44254
B29      0.44835   0.29065  -0.44711
B30     -0.16952  -0.46509  -0.44404
B31     -0.29898   0.17822  -0.44551
B32      0.29479   0.47781  -0.44371
B33     -0.46980  -0.17312  -0.43391
B34      0.18824  -0.31216  -0.44272
B35     -0.47264  -0.29887   0.45094
B36      0.16868   0.47546   0.44488
B37      0.31083  -0.18033   0.44994
O1      0.53211  -0.00405   0.39084
O2      0.46998   0.09371   0.48207
O3      0.37489  -0.09516   0.48450
O4      0.46846   0.00229   0.62506
O5      0.62694   0.09325   0.52957
O6      0.53171  -0.09444   0.53437
O7     -0.00035   0.53308   0.38198
O8     -0.10150   0.38320   0.48213
O9      0.08503   0.46219   0.47679
O10      0.00109   0.47747   0.61949
O11     -0.08557   0.54866   0.52408
O12      0.10310   0.62901   0.51980
O13      0.51552   0.52000   0.61994
O14      0.44917   0.36785   0.51836
O15      0.36651   0.47267   0.51642
O16      0.46860   0.47443   0.38023
O17      0.61548   0.52052   0.48460
O18      0.53354   0.62652   0.48266
O19      0.49334   0.06808   0.28171
O20      0.43929  -0.09417   0.27434
O21     -0.08204   0.43375   0.26609
O22      0.08547   0.51695   0.26764
O23     -0.43187  -0.52166   0.26923
O24     -0.48396  -0.41131   0.27270
O25     -0.08540  -0.50802  -0.26739
O26      0.08057  -0.42770  -0.26224
O27     -0.41809   0.08714  -0.27085
O28     -0.50598  -0.07880  -0.26513
O29      0.49544   0.41370  -0.26968
O30      0.41884   0.50236  -0.26345
O31      0.47582   0.18153   0.36096
O32      0.59149   0.22885   0.25290
O33     -0.24621   0.33891   0.23258
O34     -0.18299   0.30736   0.35506
O35     -0.31390  -0.50767   0.36466
O36     -0.35513  -0.60922   0.24450
O37     -0.19044  -0.49080  -0.35919
O38     -0.24848  -0.58631  -0.23562
O39     -0.34267   0.24897  -0.23442
O40     -0.29840   0.20170  -0.36056
O41      0.48032   0.29506  -0.36464
O42      0.58620   0.34153  -0.24725
O43     -0.49094  -0.19185  -0.34803
O44     -0.59674  -0.24124  -0.23186
O45      0.24125  -0.35104  -0.22192
O46      0.19731  -0.31692  -0.35535
O47      0.30346   0.49883  -0.35724
O48      0.34992   0.59609  -0.23423
O49      0.18971   0.49922   0.35967
O50      0.24707   0.58276   0.22963
O51      0.34975  -0.25463   0.23665
O52      0.31692  -0.19843   0.36466
O53     -0.49086  -0.29989   0.36447
O54     -0.58861  -0.35639   0.24303
O55     -0.23840  -0.47357   0.50066
O56      0.44093   0.22154   0.49856
O57     -0.24548   0.24278   0.49308
O58      0.23816   0.49590  -0.49563
O59     -0.48517  -0.24286  -0.49143
O60      0.26250  -0.25362  -0.49404
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100318 Al3B34O60       R =  0.0064  162
#   5
#   3  6 12  4 12
#    6   8  12  24  16  24  48  32  46   0
#    3   7  10  14  20  16  24  44  32   0
#    3   5  11  14  16  21  26  30  42   0
#    3   6   9  15  16  21  30  24  36   0
#    3   8  14  14  22  24  26  47  47   0
#
#_framework_density   10.16
#
