data_PCOD6100190
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100190 R =  0.0109
Probable space group: P 3 1 2
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    1
_cell_length_a         14.1112
_cell_length_b         14.1112
_cell_length_c          7.0909
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1222.81
_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      0.67260   0.32547   0.03243
B2      0.69580   0.53114  -0.19020
B3     -0.52769   0.15365  -0.19514
B4     -0.14168  -0.70411  -0.15416
B5     -0.56160  -0.72425   0.17616
B6     -0.15814   0.55467   0.19794
B7      0.70960   0.14376   0.20131
B8     -0.01810   0.58206   0.45934
B9     -0.59210  -0.60684   0.43574
B10      0.59611   0.00557   0.46543
B11     -0.58723   0.00102  -0.44955
B12      0.59079   0.57232  -0.46843
B13     -0.01610  -0.60247  -0.44139
B14      0.89145   0.21034   0.37341
B15     -0.22152   0.67647   0.36269
B16     -0.67497  -0.90336   0.35166
B17     -0.22331  -0.89146  -0.33278
B18     -0.65063   0.22154  -0.36240
B19      0.88190   0.66350  -0.34194
O1      0.66298   0.42575  -0.13515
O2      0.68156   0.22450   0.19837
O3      0.57817   0.20771  -0.12887
O4      0.76552   0.44461   0.19122
O5      0.79661   0.34215  -0.10114
O6      0.54828   0.30941   0.16534
O7      0.62677   0.54787  -0.30498
O8      0.80649   0.60265  -0.20533
O9     -0.56947   0.05243  -0.27732
O10     -0.57746   0.21274  -0.24559
O11     -0.05007  -0.63940  -0.26060
O12     -0.19759  -0.81471  -0.19225
O13     -0.58870  -0.65511   0.26896
O14     -0.63084  -0.83544   0.19781
O15     -0.06041   0.58040   0.28344
O16     -0.19594   0.62700   0.21935
O17      0.63745   0.04700   0.28940
O18      0.81975   0.18049   0.22339
O19      0.00171   0.49911   0.50735
O20     -0.04632   0.62949   0.60233
O21     -0.62918  -0.67484   0.59086
O22     -0.51274  -0.49982   0.46782
O23      0.48764  -0.02989   0.49986
O24      0.66874   0.04505   0.61420
O25     -0.63136   0.03269  -0.59302
O26      0.66884   0.63559  -0.60005
O27     -0.04770  -0.68028  -0.58145
O28      0.85295   0.13889   0.52425
O29     -0.15411   0.70605   0.51828
O30     -0.70137  -0.85765   0.50065
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD6100190 AlB18O30        R =  0.0109  149
#   4
#   1  6  6  6
#    6  12  12   6   2   6  12  12   6   0
#    3   8  12  10   7   7   9   9   7   0
#    3   5   8  13  14   9   4   4   9   0
#    3   4   8  14  14   9   4   4   9   0
#
#_framework_density   15.54
#
