data_PCOD6100007
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB28O45       PCOD6100007 R =  0.0080
Probable space group: P 2 3
;
_chemical_formula_sum  "Al B28 O45"
_cell_formula_units_Z    1
_cell_length_a         13.5210
_cell_length_b         13.5210
_cell_length_c         13.5210
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2471.89
_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      0.38935   0.62354   0.84791
B2      0.58022   0.33874   0.83107
B3      0.57306   0.65366   0.16928
B4      0.40522   0.36246   0.15644
B5      0.83757   0.41961   0.64705
B6      0.84010   0.57466   0.34382
B7      0.15837   0.61319   0.63738
B8      0.17020   0.42781   0.34603
B9      0.64991   0.82516   0.42706
B10      0.34887   0.84369   0.58092
B11      0.65117   0.15668   0.58904
B12      0.34353   0.16984   0.43992
B13      0.28523   0.27497   0.28250
B14     -0.27375  -0.28103   0.27329
B15     -0.26548   0.26946  -0.27538
B16      0.27363  -0.26275  -0.26660
B17      0.73087   0.48615   0.48779
B18     -0.73600   0.52035   0.49496
B19      0.47670   0.73576   0.47455
B20      0.48946  -0.73725   0.54118
B21      0.47992   0.48590   0.73734
B22      0.47753   0.50932  -0.73093
B23      0.61321   0.00520   0.48337
B24     -0.58713   0.00982   0.51267
B25      0.49975   0.59326  -0.00050
B26      0.51496  -0.60876   0.00532
B27      0.00457   0.50263   0.60130
B28      0.00011   0.48894  -0.60120
Al29      0.49501   0.49717   0.50389
O1      0.41813   0.54132   0.79563
O2      0.43566   0.64097   0.93679
O3      0.33673   0.69726   0.80232
O4      0.52720   0.40386   0.77383
O5      0.56385   0.34119   0.93153
O6      0.66392   0.29592   0.79281
O7      0.55077   0.64476   0.07054
O8      0.52555   0.59195   0.23481
O9      0.66087   0.69526   0.19896
O10      0.34722   0.29427   0.20418
O11      0.45549   0.34103   0.07082
O12      0.42738   0.44950   0.20427
O13      0.78232   0.45242   0.56831
O14      0.93360   0.45226   0.65411
O15      0.80476   0.33828   0.69826
O16      0.78037   0.52117   0.40625
O17      0.80217   0.65423   0.29359
O18      0.93931   0.55280   0.34792
O19      0.06798   0.56738   0.64742
O20      0.21882   0.58159   0.56199
O21      0.19380   0.68104   0.70419
O22      0.21796   0.34568   0.31045
O23      0.21829   0.49193   0.40881
O24      0.06829   0.43290   0.34814
O25      0.56607   0.78315   0.46638
O26      0.65976   0.92566   0.44025
O27      0.69462   0.78100   0.34737
O28      0.39650   0.78454   0.51349
O29      0.36943   0.94324   0.57594
O30      0.31154   0.80407   0.66656
O31      0.66717   0.06749   0.54305
O32      0.55962   0.19919   0.57767
O33      0.71380   0.19379   0.65985
O34      0.31127   0.20322   0.34966
O35      0.35398   0.06947   0.45486
O36      0.40580   0.22817   0.49516
O37      0.63420   0.51495   0.49833
O38     -0.64430   0.48018   0.51259
O39      0.47694   0.63478   0.48403
O40      0.51444  -0.64042   0.52353
O41      0.49957   0.51733   0.64295
O42      0.49070   0.47797  -0.63520
O43      0.51208   0.00364   0.49262
O44      0.50493   0.49199  -0.00193
O45      0.00547   0.49490   0.49996
#
#_symmetry_space_group_name_H-M  P 2 3
#_symmetry_Int_Tables_number  195
#
#   Coordination Sequence :
#
# PCOD6100007 AlB28O45        R =  0.0080  195
#   5
#  12  4  6  6  1
#    3   6  11  16  23  26  41  55  82   0
#    3   6  10  15  18  33  42  51  60   0
#    3   9  12  15  15  24  39  61  88   0
#    3   6   8  18  24  28  32  58  91   0
#    6  12  16  12  18  30  54  84  96   0
#
#_framework_density   11.73
#
