data_PCOD6102323
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB22O36       PCOD6102323 R =  0.0088
Probable space group: P M M M
;
_chemical_formula_sum  "Al B22 O36"
_cell_formula_units_Z    1
_cell_length_a         12.6313
_cell_length_b         14.4597
_cell_length_c         14.3074
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2613.17
_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      0.50543   0.00302  -0.00021
B2      0.76368   0.00219  -0.00272
B3     -0.75319  -0.00104  -0.00482
B4      0.80643  -0.17574   0.01206
B5     -0.78842   0.17652   0.00139
B6     -0.79511  -0.17867   0.00349
B7      0.80240   0.17715   0.00454
B8      0.51133  -0.17619  -0.13071
B9      0.50499   0.17978  -0.14057
B10      0.49986  -0.17946   0.12991
B11      0.50001   0.17281   0.14783
B12      0.68619  -0.27229   0.12433
B13     -0.67449   0.27030   0.12123
B14     -0.67042  -0.27182  -0.11153
B15      0.68859   0.26857  -0.11961
B16     -0.67888   0.27243  -0.12126
B17      0.69704  -0.26973  -0.10830
B18      0.68091   0.26832   0.12042
B19     -0.68772  -0.26995   0.12469
B20     -0.65604   0.40551  -0.00208
B21      0.67769  -0.40849   0.00675
B22      0.66585   0.40408  -0.00209
B23     -0.65333  -0.40631   0.00803
O1      0.65553   0.00648   0.00381
O2      0.51104  -0.08741  -0.09664
O3      0.50436   0.09844  -0.09129
O4      0.50462  -0.09294   0.09055
O5      0.49805   0.09233   0.09693
O6      0.35523  -0.00109  -0.00443
O7      0.81377  -0.08076   0.01201
O8      0.81991   0.08324   0.00459
O9     -0.80465   0.08234   0.00265
O10     -0.80597  -0.08393  -0.00027
O11      0.76765  -0.21781   0.09150
O12      0.77759  -0.21687  -0.07112
O13     -0.75505   0.21850   0.08269
O14     -0.75481   0.21667  -0.08081
O15     -0.75281  -0.22160  -0.07406
O16     -0.76950  -0.21776   0.08851
O17      0.76529   0.21490  -0.07780
O18      0.76314   0.21608   0.08542
O19      0.60491  -0.22473  -0.13226
O20      0.41729  -0.22293  -0.14075
O21      0.59990   0.22461  -0.15337
O22      0.41303   0.22969  -0.14960
O23      0.59165  -0.22862   0.14316
O24      0.40402  -0.22199   0.14407
O25      0.59364   0.22097   0.15260
O26      0.40783   0.22172   0.16074
O27      0.68113  -0.36128   0.09008
O28     -0.65196   0.35309   0.07805
O29     -0.65265  -0.35864  -0.07506
O30      0.67668   0.35695  -0.08500
O31     -0.67027   0.36089  -0.08601
O32      0.68748  -0.35853  -0.07462
O33      0.66445   0.35312   0.07915
O34     -0.67584  -0.35763   0.08824
O35     -0.66679   0.49951   0.00545
O36      0.68623  -0.50288   0.00319
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD6102323 AlB22O36        R =  0.0088   47
#   6
#   1  2  4  4  8  4
#    6  12   4   4   8   8   6   8   8   0
#    3   9   8   4   6  10   6   8  10   0
#    3   5   8   8   6   7  10   8   6   0
#    3   9  10   6   6   7   8   7   6   0
#    3   5   9  10   6   7   9   6   5   0
#    3   5   7  10  11   7   4   6   8   0
#
#_framework_density    8.80
#
