data_PCOD6100060
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB34O54       PCOD6100060 R =  0.0112
Probable space group: P -4 3 M
;
_chemical_formula_sum  "Al B34 O54"
_cell_formula_units_Z    1
_cell_length_a         13.8301
_cell_length_b         13.8301
_cell_length_c         13.8301
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2645.33
_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      0.49945   0.50770   0.50682
B2      0.26480   0.50537   0.50202
B3     -0.26484   0.50626   0.50533
B4      0.50637   0.27323   0.49266
B5      0.50063  -0.25621   0.50616
B6      0.48860   0.49827   0.27128
B7      0.50025   0.50305  -0.25785
B8      0.38058   0.37196   0.16564
B9     -0.38532  -0.38802   0.16928
B10     -0.38420   0.37308  -0.16221
B11      0.37350  -0.37170  -0.17122
B12      0.17133   0.38292   0.37776
B13      0.16286  -0.37864  -0.37507
B14     -0.16622  -0.38053   0.37672
B15     -0.17256   0.38346  -0.36962
B16      0.38048   0.17520   0.37598
B17     -0.37259   0.16906  -0.39014
B18      0.37048  -0.15835  -0.38031
B19     -0.37475  -0.16851   0.38053
B20     -0.18829  -0.19295   0.36312
B21      0.18963   0.19542   0.37384
B22      0.18393  -0.18873  -0.37246
B23     -0.18870   0.19405  -0.37613
B24      0.36233  -0.18287  -0.19310
B25      0.37643   0.18600   0.18940
B26     -0.37624   0.18872  -0.19810
B27     -0.38205  -0.19934   0.19143
B28     -0.19465   0.36588  -0.18198
B29      0.19289   0.37271   0.18934
B30     -0.19647  -0.38215   0.18880
B31      0.18465  -0.37186  -0.18813
B32      0.18870   0.18780   0.19107
B33     -0.19896  -0.19747   0.17726
B34     -0.19214   0.18321  -0.18842
B35      0.17747  -0.18648  -0.18804
O1      0.36271   0.50528   0.51712
O2      0.50178   0.37047   0.51059
O3      0.48922   0.50493   0.37000
O4      0.63642   0.50949   0.49650
O5      0.49706   0.64491   0.50423
O6      0.51005   0.51107   0.64378
O7      0.22437   0.44028   0.43893
O8      0.20592   0.55695   0.56276
O9     -0.20842   0.55886   0.44304
O10     -0.22265   0.44632   0.57212
O11      0.43986   0.23089   0.43271
O12      0.56565   0.21568   0.54776
O13      0.56682  -0.20772   0.45042
O14      0.43417  -0.20478   0.55915
O15      0.43529   0.42731   0.22707
O16      0.55279   0.55049   0.21695
O17      0.55833   0.44042  -0.20727
O18      0.43911   0.56463  -0.20966
O19      0.40507   0.27588   0.15693
O20      0.28431   0.39534   0.15628
O21     -0.40959  -0.29150   0.16480
O22     -0.28870  -0.41231   0.16559
O23     -0.41037   0.27698  -0.16633
O24     -0.28659   0.39080  -0.15217
O25      0.39389  -0.27428  -0.16809
O26      0.27786  -0.39768  -0.16277
O27      0.15946   0.28669   0.40031
O28      0.16984   0.40546   0.28061
O29      0.16113  -0.28216  -0.39915
O30      0.15543  -0.40214  -0.27865
O31     -0.16007  -0.28292   0.39548
O32     -0.16527  -0.40601   0.28041
O33     -0.16385   0.28829  -0.39774
O34     -0.16845   0.40049  -0.27156
O35      0.28362   0.17232   0.39887
O36      0.40608   0.16064   0.28108
O37     -0.27600   0.16383  -0.41383
O38     -0.39530   0.16565  -0.29327
O39      0.27335  -0.15643  -0.40302
O40      0.39148  -0.15159  -0.28311
O41     -0.27676  -0.16141   0.39686
O42     -0.40350  -0.17243   0.28519
O43     -0.16745  -0.17029   0.26816
O44      0.16071   0.16310   0.28383
O45      0.15297  -0.16106  -0.28165
O46     -0.16867   0.16297  -0.28344
O47      0.27026  -0.15841  -0.16328
O48      0.28205   0.16170   0.16711
O49     -0.28655   0.16087  -0.16443
O50     -0.29287  -0.17063   0.15653
O51     -0.16301   0.27399  -0.15850
O52      0.16209   0.28076   0.16576
O53     -0.17371  -0.29142   0.15388
O54      0.15526  -0.28020  -0.16166
#
#_symmetry_space_group_name_H-M  P -4 3 M
#_symmetry_Int_Tables_number  215
#
#   Coordination Sequence :
#
# PCOD6100060 AlB34O54        R =  0.0112  215
#   5
#   1  6 12 12  4
#    6  12  12   4   0   0   0   0   0   0
#    3   9  12   8   2   0   0   0   0   0
#    3   5   8   9   7   2   0   0   0   0
#    3   4   4   8   9   5   1   0   0   0
#    3   3   3   4   9   9   3   0   0   0
#
#_framework_density   13.23
#
