data_PCOD6100770
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB10O18       PCOD6100770 R =  0.0033
Probable space group: P -6 C 2
;
_chemical_formula_sum  "Al B10 O18"
_cell_formula_units_Z    2
_cell_length_a         14.8576
_cell_length_b         14.8576
_cell_length_c          9.1177
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1743.06
_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      0.55684   0.42870   0.00745
B2      0.54326   0.12230  -0.01282
B3     -0.12019   0.43023  -0.01214
B4      0.54420   0.41860   0.47349
B5      0.57738   0.11755   0.49445
B6     -0.12459   0.45232   0.48428
B7     -0.33213   0.32991   0.01240
B8     -0.33600   0.32826   0.46625
B9      0.56501   0.54211   0.24184
B10     -0.53091   0.02325   0.24794
B11     -0.02273  -0.56285   0.24438
B12     -0.53026  -0.57235  -0.25582
B13     -0.02909   0.54619  -0.25811
B14      0.56637   0.02343  -0.24300
B15     -0.65970  -0.18438   0.24842
B16      0.18385  -0.48591   0.24949
B17      0.48721   0.66840   0.25147
B18      0.17847   0.65559  -0.25645
B19      0.48320  -0.18187  -0.24352
B20     -0.64732  -0.47787  -0.24993
Al21      0.33058  -0.33838  -0.00093
Al22      0.33758  -0.33486   0.50089
O1      0.54566   0.48821   0.11257
O2      0.61314   0.38048   0.03625
O3      0.51073   0.41589  -0.12722
O4      0.53287   0.05675  -0.12579
O5      0.61505   0.22628  -0.02402
O6      0.50214   0.08161   0.12214
O7     -0.22597   0.38574  -0.00092
O8     -0.07028   0.48718  -0.13422
O9     -0.06356   0.43099   0.10723
O10      0.55272   0.49022   0.37160
O11      0.59765   0.36663   0.44979
O12      0.51259   0.42366   0.61307
O13      0.62459   0.22379   0.48660
O14      0.52682   0.05853   0.37396
O15      0.57819   0.07087   0.62358
O16     -0.23114   0.39519   0.48065
O17     -0.06842   0.45527   0.36313
O18     -0.07530   0.50659   0.60873
O19      0.55249   0.62785   0.24462
O20     -0.61070  -0.07786   0.24103
O21      0.07737  -0.54373   0.25868
O22     -0.59851  -0.53554  -0.25149
O23      0.07391   0.62213  -0.25682
O24      0.54965  -0.07634  -0.24195
O25     -0.67976  -0.23972   0.12022
O26     -0.66477  -0.23173   0.37988
O27      0.22653  -0.44784   0.11404
O28      0.24002  -0.44033   0.37417
O29      0.43449   0.66690   0.12679
O30      0.44797   0.67301   0.38573
O31      0.22658   0.65678  -0.12734
O32      0.22651   0.65727  -0.38584
O33      0.43530  -0.22919  -0.11453
O34      0.43522  -0.22977  -0.37239
O35     -0.65879  -0.43751  -0.12046
O36     -0.65985  -0.43843  -0.37959
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Coordination Sequence :
#
# PCOD6100770 AlB10O18        R =  0.0033  188
#   5
#   6  2  6  6  2
#    3   6  11  20  24  42  44  68  74 108
#    3   6  12  17  36  38  54  56  96 110
#    3   6  14  18  26  30  56  62  80  86
#    3  10  12  20  24  38  46  68  74 124
#    6   8  15  17  30  38  48  56 108 110
#
#_framework_density   12.62
#
