data_PCOD6100734
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B18O33      PCOD6100734 R =  0.0086
Probable space group: P 63 C M
;
_chemical_formula_sum  "Al2 B18 O33"
_cell_formula_units_Z    2
_cell_length_a         16.6378
_cell_length_b         16.6378
_cell_length_c         13.5607
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3250.89
_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      0.59361  -0.00097   0.60137
B2     -0.00296   0.58252   0.61447
B3      0.41332   0.40967   0.61129
B4      0.42170  -0.00298   0.11168
B5     -0.00177   0.40628   0.10616
B6      0.58777   0.58568   0.10813
B7      0.58822   0.00094   0.41599
B8     -0.00009   0.59557   0.42622
B9     -0.58864  -0.58764   0.42140
B10     -0.59953  -0.00111   0.92660
B11     -0.00035  -0.60012   0.91700
B12      0.58716   0.58356   0.92103
B13     -0.62729  -0.45374   0.41811
B14      0.45325  -0.17197   0.41033
B15      0.17012   0.62490   0.41509
B16      0.62427   0.44853   0.91746
B17     -0.47102   0.17575   0.91790
B18     -0.16811  -0.62306   0.91580
B19      0.45883   0.63231   0.91297
B20      0.17284  -0.46631   0.91350
B21     -0.62393  -0.16906   0.91042
B22     -0.45826  -0.63147   0.41688
B23     -0.17240   0.45450   0.41531
B24      0.61524   0.17178   0.41837
B25     -0.62674  -0.17772   1.10728
B26      0.17281  -0.46532   1.10878
B27      0.45711   0.63126   1.10822
B28      0.63221   0.17378   1.61100
B29     -0.17655   0.45316   1.60992
B30     -0.45815  -0.63694   1.61381
B31      0.16988   0.62225   1.61181
B32      0.45869  -0.17357   1.60666
B33     -0.62703  -0.45770   1.61611
B34     -0.17553  -0.63490   1.11114
B35     -0.45095   0.17298   1.11136
B36      0.62381   0.44991   1.11445
Al37      0.33328  -0.33260   0.76016
Al38     -0.33418   0.32963   1.26438
Al39      0.32931  -0.33700   1.26093
Al40     -0.32966   0.33149   0.76335
O1      0.62431  -0.00154   0.50683
O2      0.60382   0.08262   0.63244
O3      0.51978  -0.08343   0.63358
O4     -0.00054   0.62089   0.52323
O5     -0.08477   0.50281   0.63689
O6      0.07923   0.58724   0.64093
O7      0.38214   0.38167   0.51628
O8      0.48557   0.39772   0.64205
O9      0.40453   0.48334   0.64426
O10      0.37726  -0.00508   0.02492
O11      0.41442  -0.08654   0.13740
O12      0.49974   0.08007   0.13416
O13     -0.00165   0.37216   0.01340
O14      0.08062   0.48280   0.13420
O15     -0.08484   0.39623   0.13773
O16      0.62137   0.61587   0.01420
O17      0.51187   0.59392   0.13335
O18      0.59407   0.51056   0.14075
O19      0.51546  -0.08216   0.38344
O20      0.58512   0.08046   0.39575
O21      0.08080   0.60238   0.39150
O22     -0.08321   0.52263   0.39411
O23     -0.59609  -0.51292   0.38991
O24     -0.51525  -0.59740   0.38967
O25     -0.53069   0.08447   0.89451
O26     -0.60260  -0.07966   0.88912
O27     -0.07740  -0.59409   0.89159
O28      0.08488  -0.53138   0.88404
O29      0.59154   0.50667   0.89098
O30      0.51564   0.59680   0.89016
O31     -0.63611  -0.44431   0.51760
O32     -0.66648  -0.42442   0.34807
O33      0.44265  -0.19572   0.50840
O34      0.42155  -0.23957   0.33906
O35      0.19276   0.63291   0.51343
O36      0.23558   0.66256   0.34172
O37      0.63300   0.43600   1.01621
O38      0.66427   0.41978   0.84755
O39     -0.44614   0.19970   1.01471
O40     -0.41951   0.23477   0.84350
O41     -0.19629  -0.64081   1.01245
O42     -0.23332  -0.66349   0.84260
O43      0.44522   0.64441   1.01062
O44      0.42612   0.66606   0.84047
O45      0.19725  -0.45783   1.01125
O46      0.24061  -0.42214   0.84393
O47     -0.63458  -0.19583   1.00771
O48     -0.66196  -0.23573   0.83841
O49     -0.44710  -0.64509   0.51465
O50     -0.42484  -0.66646   0.34628
O51     -0.20092   0.43890   0.51205
O52     -0.23804   0.42320   0.34218
O53      0.62692   0.19837   0.51562
O54      0.66453   0.23675   0.34709
O55     -0.67275  -0.24781   1.17466
O56      0.23770  -0.43457   1.18277
O57      0.42384   0.66298   1.18215
O58      0.67540   0.24194   1.68076
O59     -0.24151   0.42890   1.68282
O60     -0.42628  -0.67390   1.68358
O61      0.23949   0.66730   1.67984
O62      0.42625  -0.24312   1.67575
O63     -0.67013  -0.42974   1.68286
O64     -0.24384  -0.67368   1.18149
O65     -0.42987   0.23656   1.18556
O66      0.66638   0.42288   1.18272
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Coordination Sequence :
#
# PCOD6100734 Al2B18O33       R =  0.0086  185
#   3
#  12 24  4
#    3   4  12  25  30  29  45  74  93   0
#    3   8  15  22  27  37  52  69  85   0
#    6  12  14  15  30  50  60  60  74   0
#
#_framework_density   12.30
#
