data_PCOD6100186
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB20O33       PCOD6100186 R =  0.0101
Probable space group: P 3 1 2
;
_chemical_formula_sum  "Al B20 O33"
_cell_formula_units_Z    1
_cell_length_a         15.7198
_cell_length_b         15.7198
_cell_length_c         15.1907
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3250.91
_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      0.65961   0.32609  -0.00575
B2      0.71121   0.17529  -0.06667
B3     -0.18164   0.52516  -0.06473
B4     -0.53917  -0.72333  -0.07041
B5     -0.18178  -0.71245   0.05686
B6     -0.54088   0.16677   0.05364
B7      0.70918   0.52758   0.05829
B8     -0.57348  -0.57460  -0.05003
B9      0.56655  -0.00941  -0.04568
B10      0.00602   0.57567  -0.04770
B11      0.56777   0.56948   0.05339
B12      0.00373  -0.56203   0.06192
B13     -0.57061  -0.01481   0.06620
B14      0.51905  -0.19562  -0.06773
B15      0.19522   0.70893  -0.06673
B16     -0.71092  -0.52341  -0.07459
B17      0.19015  -0.52564   0.06542
B18     -0.71391  -0.20215   0.07964
B19      0.51764   0.70923   0.07510
B20      0.33002  -0.34383   0.11708
B21      0.33406  -0.33755  -0.10917
O1      0.66231   0.22732  -0.07615
O2      0.65839   0.42619   0.06386
O3      0.75998   0.42520  -0.07685
O4      0.55900   0.22737   0.06545
O5      0.56165   0.32397  -0.08080
O6      0.75717   0.32623   0.06861
O7      0.65307   0.07469  -0.06491
O8      0.78845   0.21644  -0.00765
O9     -0.08161   0.56655  -0.07454
O10     -0.21527   0.56528  -0.00247
O11     -0.57948  -0.66329  -0.06659
O12     -0.57793  -0.80352  -0.01465
O13     -0.08274  -0.64980   0.06837
O14     -0.57965   0.06780   0.06775
O15      0.65641   0.57501   0.06951
O16     -0.64689  -0.55880  -0.07970
O17     -0.50210  -0.50724   0.00472
O18      0.55262  -0.09691  -0.07823
O19      0.50721  -0.01048   0.02108
O20      0.09513   0.65007  -0.07663
O21      0.00426   0.51424   0.01741
O22      0.55266   0.64476   0.07825
O23      0.09139  -0.55965   0.07441
O24     -0.64776  -0.10392   0.09152
O25      0.42849  -0.26039  -0.10214
O26      0.54806  -0.22455   0.00661
O27      0.25599   0.67822  -0.10165
O28      0.22900   0.77068   0.00489
O29     -0.77748  -0.55488  -0.00643
O30     -0.68248  -0.43202  -0.10889
O31      0.25595  -0.43907   0.10595
O32     -0.69196  -0.26949   0.11487
O33      0.42635   0.67904   0.11026
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD6100186 AlB20O33        R =  0.0101  149
#   5
#   1  6  6  6  2
#    6   6   6  12  12  12  18  24  24  24
#    3   7   7   9  12  13  16  21  24  25
#    3   6   8   8  10  15  16  18  25  28
#    3   6   8   9  11  13  17  21  24  25
#    3   6   7   9  12  12  15  24  24  24
#
#_framework_density    6.46
#
