data_PCOD6100627
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100627 R =  0.0115
Probable space group: P 6 2 2
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    1
_cell_length_a         14.6818
_cell_length_b         14.6818
_cell_length_c         13.9746
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2608.73
_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     -0.00199  -0.00617   0.50487
B2      0.19888  -0.00030   0.58607
B3     -0.00989   0.18602   0.59665
B4     -0.20341  -0.21197   0.58111
B5     -0.19970  -0.00618   0.41747
B6     -0.00105  -0.20213   0.41593
B7      0.19424   0.20263   0.42190
B8      0.16962  -0.17650   0.50625
B9      0.15998   0.33997   0.51419
B10     -0.34702  -0.18388   0.49368
B11     -0.18610   0.15403   0.51728
B12     -0.17333  -0.35346   0.49486
B13      0.34133   0.17333   0.49345
B14     -0.28949   0.26561   0.52439
B15     -0.27489  -0.56659   0.47269
B16      0.55162   0.27374   0.48375
B17      0.27703  -0.28011   0.47485
B18      0.26879   0.54828   0.48368
B19     -0.56115  -0.28880   0.50058
O1      0.10132  -0.00831   0.58520
O2     -0.00712   0.09416   0.58740
O3     -0.11053  -0.11739   0.57674
O4     -0.10482  -0.00344   0.42402
O5      0.00276  -0.10667   0.42239
O6      0.10590   0.10514   0.43257
O7      0.20152  -0.09041   0.56422
O8      0.28321   0.09360   0.55694
O9      0.08058   0.27937   0.57712
O10     -0.10448   0.18169   0.58019
O11     -0.29469  -0.21208   0.55800
O12     -0.20035  -0.30238   0.56165
O13     -0.28921  -0.10176   0.43225
O14     -0.20271   0.08177   0.44707
O15      0.08870  -0.20305   0.44275
O16     -0.09544  -0.29285   0.43053
O17      0.18769   0.28974   0.44713
O18      0.28977   0.20783   0.43469
O19      0.22664  -0.22725   0.50282
O20      0.21120   0.44757   0.51798
O21     -0.45457  -0.24003   0.48726
O22     -0.24253   0.20534   0.51765
O23     -0.22236  -0.46095   0.49248
O24      0.44790   0.23474   0.50633
O25     -0.39687   0.22120   0.51239
O26     -0.23373   0.37133   0.50159
O27     -0.38338  -0.62011   0.46732
O28      0.38414  -0.23585   0.48790
O29      0.22380  -0.38886   0.47670
O30      0.37677   0.60311   0.49579
#
#_symmetry_space_group_name_H-M  P 6 2 2
#_symmetry_Int_Tables_number  177
#
#   Coordination Sequence :
#
# PCOD6100627 AlB18O30        R =  0.0115  177
#   4
#   1  6  6  6
#    6   6   6  12  12  18  18  30  18   0
#    3   7   8   8  15  15  24  19  25   0
#    3   5   8  11  11  20  17  23  24   0
#    3   4   7  12  17  12  17  24  25   0
#
#_framework_density    7.28
#
