data_PCOD6100314
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100314 R =  0.0055
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    1
_cell_length_a         14.9230
_cell_length_b         14.9230
_cell_length_c          9.6867
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1868.18
_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      0.00188   0.00064   0.50265
B2      0.17604   0.00488   0.29582
B3     -0.00272   0.16725   0.28969
B4     -0.16710  -0.17007   0.28971
B5      0.00119  -0.16990  -0.28627
B6     -0.17281   0.00055  -0.29461
B7      0.17549   0.17424  -0.29155
B8      0.27754   0.17058   0.13300
B9     -0.17041   0.10441   0.13132
B10     -0.10361  -0.26911   0.12323
B11     -0.17057  -0.27142  -0.13201
B12     -0.10347   0.16485  -0.12788
B13      0.27306   0.10499  -0.12528
B14     -0.27180  -0.16529  -0.13176
B15      0.17132  -0.10286  -0.12736
B16      0.10557   0.27113  -0.13260
B17      0.16593   0.26642   0.12572
B18      0.10611  -0.16192   0.12833
B19     -0.26889  -0.10251   0.12944
O1      0.11008   0.00611   0.39330
O2      0.00069   0.10454   0.39042
O3     -0.09800  -0.10277   0.38474
O4      0.00221  -0.10364   0.61482
O5     -0.10513  -0.00283   0.61260
O6      0.10281   0.10389   0.61978
O7      0.24679   0.09595   0.23371
O8      0.14792  -0.08619   0.22770
O9     -0.09546   0.14599   0.23196
O10      0.08740   0.23250   0.22121
O11     -0.14765  -0.24114   0.22694
O12     -0.23415  -0.14503   0.22665
O13     -0.09165  -0.23909  -0.22661
O14      0.09167  -0.14813  -0.22121
O15     -0.14935   0.09147  -0.22953
O16     -0.24306  -0.08997  -0.23085
O17      0.24100   0.15021  -0.22240
O18      0.15406   0.24530  -0.23259
O19      0.29970   0.14790   0.00428
O20      0.23964   0.23757   0.14063
O21     -0.14665   0.14744   0.00162
O22     -0.24068   0.00016   0.14183
O23     -0.15351  -0.29682  -0.00194
O24      0.00138  -0.23053   0.12958
O25     -0.23982  -0.23675  -0.14636
O26      0.00071   0.23353  -0.14174
O27      0.24007   0.00140  -0.13993
O28     -0.29243  -0.14538  -0.00041
O29      0.15559  -0.14468   0.00312
O30      0.14940   0.29405  -0.00310
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100314 AlB18O30        R =  0.0055  162
#   3
#   1  6 12
#    6  12  12   6   2   6  12  12   6   0
#    3   9  12   9   7   7   9   9   7   0
#    3   6   9  12  13   9   4   4   9   0
#
#_framework_density   10.17
#
