data_PCOD6101057
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB22O36       PCOD6101057 R =  0.0092
Probable space group: P -4 M 2
;
_chemical_formula_sum  "Al B22 O36"
_cell_formula_units_Z    1
_cell_length_a         13.9901
_cell_length_b         13.9901
_cell_length_c         11.6529
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2280.74
_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      0.00030  -0.00017   0.49948
B2      0.01328  -0.00341   0.21998
B3     -0.00431   0.00922  -0.22128
B4      0.17913  -0.00785  -0.19800
B5     -0.18366  -0.00186  -0.17850
B6     -0.00295  -0.18396   0.19698
B7     -0.00037   0.17982   0.19900
B8      0.27112   0.12015  -0.31862
B9     -0.26855  -0.12363  -0.31400
B10      0.12299  -0.27435   0.32684
B11     -0.12891   0.26846   0.32781
B12      0.27730  -0.13566  -0.32016
B13     -0.27179   0.12578  -0.31090
B14      0.12935   0.27127   0.32313
B15     -0.12631  -0.27519   0.32846
B16      0.16699   0.15636   0.49318
B17     -0.16378  -0.16165   0.49943
B18      0.16169  -0.16363   0.50878
B19     -0.17377   0.15181   0.49625
B20     -0.40336   0.00275  -0.36412
B21      0.40504  -0.00526  -0.36751
B22     -0.00037   0.39883   0.38351
B23      0.00204  -0.40739   0.38348
O1      0.01343  -0.00720   0.33774
O2      0.08153   0.10859   0.50197
O3     -0.08092  -0.10905   0.49811
O4      0.10814  -0.08162   0.51619
O5     -0.10834   0.07984   0.48204
O6     -0.01216   0.00724   0.66146
O7      0.00098  -0.08929   0.16468
O8      0.00235   0.08446   0.16904
O9      0.08288  -0.01114  -0.17287
O10     -0.08670   0.00147  -0.15728
O11      0.21435   0.07846  -0.23595
O12      0.22131  -0.08983  -0.23984
O13     -0.21832  -0.08649  -0.22274
O14     -0.22419   0.08013  -0.22306
O15      0.07912  -0.22743   0.23703
O16     -0.08645  -0.21849   0.24434
O17     -0.08450   0.21373   0.24519
O18      0.08313   0.22036   0.23845
O19      0.35843   0.07699  -0.33623
O20      0.22678   0.15897  -0.41339
O21     -0.35390  -0.07993  -0.34096
O22     -0.21816  -0.16465  -0.40271
O23      0.16289  -0.21720   0.41015
O24      0.08699  -0.36170   0.36026
O25     -0.17780   0.22180   0.41377
O26     -0.08436   0.35297   0.35679
O27      0.36303  -0.09205  -0.34503
O28      0.22993  -0.18041  -0.40869
O29     -0.35989   0.08867  -0.34004
O30     -0.21840   0.16302  -0.39947
O31      0.17918   0.21975   0.40405
O32      0.08453   0.35343   0.36001
O33     -0.17523  -0.22978   0.41544
O34     -0.08054  -0.35948   0.35527
O35     -0.49877  -0.00097  -0.39046
O36     -0.00005   0.49579   0.40093
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Coordination Sequence :
#
# PCOD6101057 AlB22O36        R =  0.0092  115
#   6
#   1  2  4  8  4  4
#    6  12   4   4   8  12  16  32  24   0
#    3   9   8   4   6  10  14  24  28   0
#    3   5   8   9   6  10  17  18  29   0
#    3   5   9  10   8  13  14  19  21   0
#    3   9  10   6   8  12  22  20  26   0
#    3   5   7  12  14  11  12  17  29   0
#
#_framework_density   10.08
#
