data_PCOD6100310
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB26O42       PCOD6100310 R =  0.0065
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al B26 O42"
_cell_formula_units_Z    1
_cell_length_a         12.9889
_cell_length_b         12.9889
_cell_length_c         13.7892
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2014.71
_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      0.33946   0.67105   0.00331
B2      0.67010   0.33528  -0.00076
B3      0.21901  -0.20737   0.00807
B4      0.22190   0.42933  -0.00637
B5     -0.41971  -0.21790   0.01473
B6     -0.21340   0.20887   0.00209
B7     -0.20630  -0.42127  -0.00372
B8      0.42649   0.21351   0.00223
B9     -0.31491  -0.00147   0.10053
B10      0.00244  -0.32435   0.09816
B11      0.32312   0.32316   0.09778
B12      0.00202   0.30578  -0.08995
B13      0.31230   0.00001  -0.09340
B14     -0.31435  -0.31493  -0.09633
B15      0.20665   0.00629  -0.25520
B16      0.00057   0.20450  -0.26116
B17     -0.21204  -0.19949  -0.26042
B18      0.00320  -0.20066   0.24876
B19     -0.20757   0.00917   0.26560
B20      0.21062   0.21831   0.25994
B21      0.16520   0.00524   0.31969
B22      0.00455   0.16706   0.33518
B23     -0.15565  -0.15391   0.32063
B24     -0.00218  -0.15846  -0.33038
B25     -0.16145   0.00236  -0.33776
B26      0.16918   0.16403  -0.33249
Al27      0.00858  -0.00474   0.49676
O1      0.27890   0.55086  -0.01322
O2      0.28287   0.73579  -0.00586
O3      0.45899   0.72829   0.02220
O4      0.54829   0.27533  -0.00106
O5      0.73037   0.27417   0.00851
O6      0.73167   0.45685  -0.00743
O7      0.10707  -0.27010   0.04683
O8      0.25386  -0.10187  -0.03897
O9      0.27482   0.37533   0.04127
O10      0.10790   0.36251  -0.04054
O11     -0.35027  -0.11057   0.05966
O12     -0.36908  -0.26885  -0.04025
O13     -0.26690   0.09682   0.04109
O14     -0.10324   0.25708  -0.03972
O15     -0.10138  -0.36435   0.04660
O16     -0.24895  -0.35742  -0.05102
O17      0.36711   0.25879   0.05296
O18      0.36508   0.10751  -0.04622
O19     -0.28040   0.01528   0.19638
O20      0.00357  -0.28726   0.19177
O21      0.28722   0.29774   0.19271
O22      0.00143   0.27222  -0.18440
O23      0.28021  -0.00348  -0.18895
O24     -0.28645  -0.27648  -0.19075
O25      0.09887  -0.09223  -0.27606
O26      0.22132   0.11670  -0.27412
O27     -0.10620   0.10996  -0.29019
O28      0.10416   0.20757  -0.28754
O29     -0.11043  -0.20138  -0.28515
O30     -0.21790  -0.09910  -0.28198
O31      0.10812  -0.09614   0.26388
O32     -0.10100  -0.19954   0.26345
O33     -0.10362   0.11157   0.28844
O34     -0.20832  -0.09659   0.27692
O35      0.21177   0.11416   0.27469
O36      0.10659   0.21785   0.27982
O37      0.12681  -0.00254   0.41400
O38      0.01150   0.12055   0.42311
O39     -0.11099  -0.11763   0.41282
O40      0.00491  -0.12866  -0.42704
O41     -0.11075  -0.00621  -0.42260
O42      0.12877   0.10995  -0.42111
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100310 AlB26O42        R =  0.0065  162
#   6
#   2  6  6  6  6  1
#    3   6  12  21  27  42  39  51  84   0
#    3   6  12  18  29  34  49  58  82   0
#    3   6  11  18  22  34  44  65  76   0
#    3   5  10  13  18  27  42  58  85   0
#    3   7   8  11  19  27  41  64  80   0
#    6   6   6  12  18  30  42  62 102   0
#
#_framework_density   13.40
#
