data_PCOD6100133
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al5B18O42      PCOD6100133 R =  0.0053
Probable space group: P -3
;
_chemical_formula_sum  "Al5 B18 O42"
_cell_formula_units_Z    1
_cell_length_a         11.6617
_cell_length_b         11.6617
_cell_length_c         16.8014
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1978.79
_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      0.49748  -0.00075   0.00044
Al2     -0.00800   0.49402  -0.00073
Al3      0.49796   0.50089  -0.00595
Al4      0.32905  -0.33679   0.09510
Al5     -0.34056   0.32700  -0.10262
B6      0.32575   0.27620   0.12596
B7     -0.28457   0.04510   0.13314
B8     -0.05324  -0.33381   0.13026
B9     -0.34033  -0.28825  -0.14435
B10      0.26877  -0.05022  -0.12696
B11      0.04012   0.32210  -0.13074
B12      0.34314   0.05315   0.14383
B13     -0.06389   0.28828   0.14385
B14     -0.29312  -0.34861   0.13863
B15     -0.35870  -0.06477  -0.14586
B16      0.05037  -0.29542  -0.14244
B17      0.28577   0.35205  -0.14962
B18      0.18578  -0.62052   0.18366
B19      0.61039   0.80040   0.18748
B20     -0.80935  -0.19500   0.18832
B21     -0.19623   0.60816  -0.19248
B22     -0.62759  -0.80994  -0.18830
B23      0.79797   0.18159  -0.19126
O1      0.40507  -0.18158   0.03163
O2      0.35035  -0.03278  -0.06386
O3      0.42349   0.04347   0.08768
O4      0.58600   0.17843  -0.03322
O5      0.64405   0.03099   0.06529
O6      0.57164  -0.04743  -0.08589
O7     -0.18536   0.40654  -0.03859
O8      0.02528   0.37685  -0.06212
O9     -0.05740   0.37567   0.08690
O10      0.17188   0.58422   0.03297
O11     -0.04058   0.61108   0.06098
O12      0.04214   0.61203  -0.08870
O13      0.39205   0.35677   0.06279
O14      0.37033   0.41930  -0.08809
O15      0.58679   0.41031  -0.03961
O16      0.40683   0.58891   0.02887
O17      0.60462   0.64358  -0.07523
O18      0.62489   0.58285   0.07649
O19      0.25437  -0.49023   0.16062
O20      0.25404  -0.26073   0.16282
O21      0.48194  -0.26127   0.16089
O22     -0.26392   0.47675  -0.17119
O23     -0.26831   0.24521  -0.16710
O24     -0.49705   0.24867  -0.16548
O25      0.31902   0.15656   0.13689
O26      0.24615   0.30543   0.17178
O27     -0.17285   0.16385   0.14882
O28     -0.31561  -0.06427   0.17892
O29     -0.16935  -0.33435   0.14466
O30      0.05585  -0.25835   0.17666
O31     -0.35007  -0.17704  -0.15637
O32     -0.26052  -0.32016  -0.18775
O33      0.15193  -0.16709  -0.13604
O34      0.29453   0.05646  -0.17396
O35      0.15966   0.33282  -0.14886
O36     -0.06765   0.24525  -0.17782
O37      0.25825  -0.05866   0.18588
O38      0.04970   0.31578   0.18394
O39     -0.32377  -0.26983   0.18448
O40     -0.27089   0.04561  -0.18837
O41     -0.06049  -0.32415  -0.18615
O42      0.31114   0.26479  -0.19034
#
#_symmetry_space_group_name_H-M  P -3
#_symmetry_Int_Tables_number  147
#
#   Coordination Sequence :
#
# PCOD6100133 Al5B18O42       R =  0.0053  147
#   4
#   3  2 12  6
#    6  14  20  28  40  46  56  66  74  84
#    6  15  21  30  42  48  57  63  78  81
#    3   8  17  23  32  43  49  60  70  78
#    3   7  17  27  32  44  51  61  69  79
#
#_framework_density   11.62
#
