data_PCOD6100930
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al4B6O21       PCOD6100930 R =  0.0089
Probable space group: P 42 M C
;
_chemical_formula_sum  "Al4 B6 O21"
_cell_formula_units_Z    2
_cell_length_a         15.2589
_cell_length_b         15.2589
_cell_length_c          6.9641
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1621.48
_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      0.38497   0.78966   0.90050
B2      0.62404   0.21900   0.88147
B3      0.21866   0.37854   0.40033
B4      0.78734   0.62391   0.39413
B5      0.38583   0.21772   0.90023
B6      0.62845   0.78964   0.89648
B7      0.21628   0.62222   0.39978
B8      0.78809   0.38195   0.38258
Al9      0.38267   0.62434   0.64982
Al10     -0.37815  -0.61498   0.63540
Al11     -0.61511   0.38384   1.15075
Al12      0.62083  -0.37573   1.14622
Al13      0.38427  -0.61562   0.65132
Al14     -0.37903   0.62339   0.64577
Al15     -0.61781  -0.37747   1.14871
Al16      0.62240   0.38551   1.13476
B17      0.09252   0.49776   0.40022
B18     -0.08703   0.50314   0.38453
B19      0.50525   0.09215   0.88520
B20      0.50992  -0.08706   0.87338
O1      0.37807   0.74333   0.73097
O2      0.43483   0.86473   0.90140
O3      0.37756   0.74166   1.06762
O4      0.62343   0.26688   1.04940
O5      0.58190   0.13937   0.87957
O6      0.62891   0.26573   0.71245
O7      0.13879   0.42048   0.39796
O8      0.26566   0.37737   0.56946
O9      0.26610   0.37518   0.23202
O10      0.73986   0.62784   0.56206
O11      0.86589   0.57993   0.39059
O12      0.73983   0.63200   0.22667
O13      0.42787   0.13795   0.89769
O14      0.38273   0.26485   1.06888
O15      0.38106   0.26523   0.73216
O16      0.62814   0.74216   0.72761
O17      0.62408   0.74331   1.06610
O18      0.58909   0.87083   0.89195
O19      0.26366   0.62918   0.56807
O20      0.14004   0.57437   0.40128
O21      0.26322   0.62870   0.23084
O22      0.86655   0.42602   0.38083
O23      0.74124   0.37640   0.21358
O24      0.74018   0.38125   0.55033
O25      0.50210   0.61908   0.72606
O26      0.38792   0.50419   0.57652
O27      0.34594   0.58823   0.89877
O28      0.41797   0.65841   0.39873
O29     -0.49601  -0.60978   0.72378
O30     -0.38543  -0.49508   0.56408
O31     -0.34154  -0.57958   0.88466
O32     -0.41417  -0.64947   0.38541
O33     -0.49757   0.39414   1.06465
O34     -0.61352   0.50329   1.22698
O35     -0.65254   0.41817   0.90133
O36     -0.57907   0.34949   1.40109
O37      0.50156  -0.38352   1.07066
O38      0.61957  -0.49576   1.21821
O39      0.65680  -0.41120   0.89614
O40      0.58476  -0.34084   1.39638
O41      0.00271   0.50101   0.39538
O42      0.50642   0.00246   0.88740
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Coordination Sequence :
#
# PCOD6100930 Al4B6O21        R =  0.0089  105
#   3
#   8  8  4
#    3  10  19  28  41  60  83 117   0   0
#    6  15  22  28  40  68 104 122   0   0
#    3   6  16  34  45  54  73 116   0   0
#
#_framework_density   12.33
#
