data_PCOD6100125
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100125 R =  0.0077
Probable space group: P -3
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    1
_cell_length_a         11.7563
_cell_length_b         11.7563
_cell_length_c         13.8465
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1657.33
_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     -0.00054   0.00091   0.50063
B2      0.00192  -0.17409   0.32864
B3      0.18501   0.18300   0.33554
B4     -0.17399   0.00778   0.32670
B5      0.00293   0.18227  -0.32919
B6     -0.18534  -0.17463  -0.33252
B7      0.17688  -0.00125  -0.32659
B8      0.21752   0.21367  -0.24000
B9     -0.20372   0.00818  -0.23363
B10     -0.01166  -0.21352  -0.23939
B11     -0.20880  -0.19952   0.23348
B12      0.20516   0.00000   0.23560
B13      0.01339   0.21634   0.23719
B14     -0.19180   0.02993  -0.03903
B15     -0.02699  -0.21642  -0.04748
B16      0.21668   0.19272  -0.04826
B17      0.18399  -0.02382   0.03890
B18      0.02837   0.21889   0.04236
B19     -0.21486  -0.18757   0.04087
O1      0.00040  -0.13007   0.42054
O2      0.13777   0.13400   0.42598
O3     -0.12618   0.00631   0.41714
O4     -0.00145   0.13261   0.57982
O5     -0.13957  -0.13075   0.57550
O6      0.12494  -0.00538   0.58357
O7     -0.10899  -0.21329   0.27328
O8      0.12102  -0.11619   0.28167
O9      0.22701   0.11436   0.27935
O10      0.12474   0.24111   0.28706
O11     -0.23381  -0.10822   0.27562
O12     -0.10553   0.12141   0.27386
O13      0.11914   0.23038  -0.27897
O14     -0.11194   0.12349  -0.27675
O15     -0.23007  -0.10721  -0.27780
O16     -0.12390  -0.23148  -0.28413
O17      0.23827   0.11894  -0.28118
O18      0.10719  -0.11183  -0.27062
O19      0.24256   0.23432  -0.14267
O20     -0.22164   0.01133  -0.13577
O21     -0.02057  -0.24540  -0.14284
O22     -0.23341  -0.22419   0.13645
O23      0.20732  -0.00515   0.13639
O24      0.02233   0.23956   0.13943
O25     -0.08639   0.14647  -0.00857
O26     -0.22629  -0.08086   0.01501
O27      0.08652  -0.14251   0.00425
O28     -0.14001  -0.22163  -0.01520
O29      0.22366   0.08457  -0.01908
O30      0.14179   0.22912   0.00562
#
#_symmetry_space_group_name_H-M  P -3
#_symmetry_Int_Tables_number  147
#
#   Coordination Sequence :
#
# PCOD6100125 AlB18O30        R =  0.0077  147
#   4
#   1  6  6  6
#    6   6   6   6   6   6   2   6   6   0
#    3   7   7   7   6   4   6   4   6   0
#    3   5   8   7   5   6   6   6   4   0
#    3   6   7   6   6   6   6   6   6   0
#
#_framework_density   11.46
#
