data_PCOD1534061
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B20O35       PCOD1534061 R =  0.0138
Probable space group: P 42 21 2
;
_chemical_formula_sum  "V2 B20 O35"
_cell_formula_units_Z    2
_cell_length_a         13.6834
_cell_length_b         13.6834
_cell_length_c         16.7090
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3128.51
_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
V1     -0.00061   0.01186   0.10049
V2      0.50239   0.50114   0.60783
V3      0.49575   0.49864   0.39604
V4      0.00731   0.00013   0.89029
B5      0.19570  -0.07938  -0.17935
B6     -0.18208   0.08375  -0.17515
B7      0.58825   0.67460   0.32716
B8      0.41607   0.30282   0.33020
B9      0.31499   0.41903   0.67122
B10      0.69238   0.57916   0.66898
B11     -0.08112   0.18968   0.17408
B12      0.08103  -0.18454   0.17053
B13      0.72720   0.65804   0.43218
B14     -0.72944  -0.67207   0.42887
B15     -0.16007   1.22538   0.92371
B16      1.16638  -0.21627   0.92661
B17     -0.22155   1.16640   0.06929
B18      1.22579  -0.16373   0.07450
B19      0.66181   0.72696  -0.42418
B20     -0.66748  -0.72874  -0.42597
B21      0.01844   1.30345   0.95239
B22     -0.01184  -1.29530   0.95571
B23     -0.80317   0.51062   1.44984
B24      1.81020   0.47714   1.44809
B25      0.48488   1.80468  -0.45738
B26      0.51407  -0.80411  -0.45333
B27      1.29965   0.01462  -0.95445
B28     -1.30151  -0.01266  -0.95158
B29     -0.27656  -0.05653  -0.10024
B30      0.28436   0.05959  -0.10634
B31      0.56136   0.21541   0.39402
B32      0.44173   0.77149   0.39448
B33      0.78299   0.42943   0.59661
B34      0.22159   0.56212   0.59656
B35     -0.05958  -0.27968   0.10634
B36      0.06332   0.28227   0.10208
B37      0.14016   1.18634   0.89428
B38     -0.13071  -1.18165   0.89177
B39     -0.68617   0.63256   1.38527
B40      1.67819   0.36785   1.39624
B41      0.36635   1.68500  -0.39565
B42      0.63424  -0.68770  -0.39171
B43      1.18836   0.14105  -0.89286
B44     -1.18176  -0.13021  -0.89320
O1     -0.05096   0.09346   0.17765
O2      0.04899  -0.09048   0.15859
O3     -0.01985   0.02278  -0.00796
O4     -0.11730  -0.05322   0.10452
O5      0.11769   0.07061   0.11666
O6      0.46558   0.49697   0.50265
O7      0.41218   0.44579   0.67487
O8      0.59775   0.54546   0.67546
O9      0.56474   0.38425   0.59911
O10      0.43927   0.61814   0.61939
O11      0.55964   0.57787   0.32499
O12      0.45546   0.39524   0.33508
O13      0.61040   0.43683   0.41874
O14      0.38180   0.56035   0.37127
O15     -0.05317  -0.11818   0.88488
O16      0.06489   0.11972   0.89225
O17      0.10142  -0.04348   0.82089
O18     -0.08701   0.05058   0.82401
O19      0.26475  -0.00758  -0.16590
O20      0.20325  -0.16684  -0.13841
O21     -0.25030   0.01329  -0.15584
O22     -0.19402   0.17546  -0.14230
O23      0.67614   0.68891   0.36584
O24      0.51231   0.73840   0.34220
O25      0.48672   0.23177   0.34003
O26      0.32640   0.29263   0.36671
O27      0.25176   0.49372   0.65190
O28      0.30167   0.32819   0.63720
O29      0.75678   0.50816   0.64330
O30      0.69651   0.67315   0.63958
O31     -0.00535   0.25328   0.15773
O32     -0.16701   0.20228   0.13201
O33      0.00900  -0.25465   0.16316
O34      0.17110  -0.20200   0.13599
O35      0.70303   0.70285   0.50305
O36      0.77054   0.56760   0.43268
O37     -0.71561  -0.71491   0.50250
O38     -0.76245  -0.57703   0.42678
O39     -0.06651   1.26164   0.92472
O40     -0.20649   1.20720   0.99514
O41      1.21160  -0.20222   0.99920
O42      1.07235  -0.25196   0.92782
O43     -0.25913   1.07324   0.07381
O44      1.25997  -0.06919   0.07786
O45      0.57026   0.76830  -0.42550
O46     -0.57334  -0.76406  -0.42893
O47      0.10721   1.27629   0.91939
O48      0.02476   1.32275   1.03344
O49     -0.10050  -1.27057   0.92141
O50     -0.01930  -1.31519   1.03643
O51     -0.77333   0.59633   1.41367
O52     -0.82330   0.52333   1.53013
O53      1.77340   0.39828   1.40545
O54      1.83080   0.45341   1.52667
O55      0.39852   1.77435  -0.42257
O56      0.47834   1.81819  -0.53889
O57      0.59816  -0.77819  -0.41240
O58      0.52978  -0.82092  -0.53353
O59      1.27479   0.10411  -0.92174
O60      1.31619   0.01822  -1.03578
O61     -1.27349  -0.09992  -0.91654
O62     -1.32130  -0.02129  -1.03222
O63     -0.22050  -0.13988  -0.09408
O64      0.23193   0.14571  -0.10145
O65      0.64357   0.27375   0.39189
O66      0.35361   0.72305   0.40006
O67      0.72876   0.34461   0.59901
O68      0.27530   0.64693   0.58860
O69     -0.14264  -0.22254   0.10057
O70      0.15157   0.23373   0.09677
#
#_symmetry_space_group_name_H-M  P 42 21 2
#_symmetry_Int_Tables_number   94
#
#   Starting Wyckoff positions:
#
#    1     4c     0.0000   0.0000   0.1110
#    2     8g     0.1940  -0.0818  -0.1718
#    3     8g     0.7168   0.6609   0.4316
#    4     8g     0.0026   1.3054   0.9595
#    5     8g    -0.2790  -0.0518  -0.0980
#    6     8g     0.1346   1.1904   0.9081
#
#   Coordination Sequence :
#
# PCOD1534061 V2B20O35        R =  0.0138   94
#   5
#   4  8 16  8  8
#    5  10   6   0   0   0   0   0   0   0
#    3   7   8   3   0   0   0   0   0   0
#    3   6   6   5   1   0   0   0   0   0
#    3   5   7   5   1   0   0   0   0   0
#    3   7   9   2   0   0   0   0   0   0
#
#_framework_density   14.06
#
