data_PCOD1533818
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB19O31        PCOD1533818 R =  0.0143
Probable space group: I 4 C M
;
_chemical_formula_sum  "V B19 O31"
_cell_formula_units_Z    4
_cell_length_a         17.0165
_cell_length_b         17.0165
_cell_length_c         15.1070
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4374.40
_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
B1      0.48099   0.01607   0.46821
B2     -0.01157   0.49221   0.45540
B3      0.00710   0.49604   0.96139
B4      0.50812   0.01195   0.97133
V5      0.49140   0.00375   0.26446
V6      0.00020   0.50311   0.25428
V7      0.00545   0.50091   0.75617
V8      0.50472   0.00027   0.77066
B9     -0.18190   0.50851   0.25075
B10      0.18218  -0.50942   0.27305
B11     -0.51044  -0.17750   0.27157
B12      0.50851   0.18933   0.25282
B13     -0.17739  -0.50957   0.76385
B14      0.18848   0.50989   0.74234
B15     -0.50839   0.18619   0.75705
B16      0.51197  -0.17981   0.77268
B17      0.32248   1.00882   0.78033
B18      0.68882  -0.01055   0.75951
B19     -0.01042   0.31275   0.76589
B20      1.02001   0.68678   0.76383
B21      0.30838  -0.01210   0.25955
B22      0.67353   1.02093   0.26817
B23     -0.01611   0.68646   0.27352
B24      1.01339   0.31947   0.25216
B25      0.97279   0.26967   0.10470
B26     -0.97262  -0.27632   0.11357
B27     -0.28860   0.97651   0.10713
B28      0.26897  -0.96738   0.10737
B29      0.96853  -0.27326   0.61291
B30     -0.96923   0.28996   0.61387
B31     -0.27745  -0.96640   0.60395
B32      0.29443   0.97419   0.62105
B33      1.46869   0.78534   0.61012
B34     -0.47066   0.22866   0.60266
B35      0.23376   1.47461   0.59118
B36      0.78273  -0.46991   0.60331
B37      1.47054   0.22747   0.09917
B38     -0.47237   0.78333   0.10692
B39      0.22001  -0.47136   0.11189
B40      0.77527   1.46752   0.10147
B41     -0.25224  -0.64601   0.74470
B42      0.24950   0.65213   0.73746
B43      0.65124  -0.24513   0.74332
B44     -0.64719   0.24978   0.74266
B45     -0.24943   0.64433   1.24752
B46      0.25189  -0.64730   1.25164
B47      0.64877   0.25280   1.24249
B48     -0.64693  -0.24556   1.24901
B49      0.24123  -0.14894   1.24662
B50      0.75334   1.15356   1.24511
B51      1.15095   0.24691   1.25058
B52     -0.15370   0.75277   1.25167
B53      0.24845   1.14445   0.74188
B54      0.75749  -0.14569   0.74446
B55      1.15285   0.76070   0.74522
B56     -0.15038   0.24805   0.74284
B57      0.22956   0.62772   0.57289
B58     -0.23374  -0.62289   0.58020
B59     -0.62373   0.23474   0.57456
B60      0.62037  -0.22513   0.57713
B61      0.23189  -0.62362   1.08545
B62     -0.22708   0.61875   1.08002
B63     -0.62318  -0.22429   1.07975
B64      0.62366   0.23245   1.07548
B65      0.73484   1.12733   1.07689
B66      0.26415  -0.12106   1.08122
B67     -0.12274   0.72893   1.08439
B68      1.12695   0.26349   1.08551
B69      0.72879  -0.11963   0.57752
B70      0.27628   1.12172   0.57994
B71     -0.12058   0.27093   0.57927
B72      1.12019   0.73472   0.58146
B73      0.09738   0.60061   1.03946
B74     -0.09985   0.39124   1.02748
B75      0.39002   0.10500   1.03269
B76      0.59917  -0.10493   1.02579
B77      0.59895   0.11027   1.53005
B78      0.39070  -0.10359   1.52646
B79     -0.10282   0.60763   1.52545
B80      0.10272   0.41038   1.53375
O1      0.46606   0.02554   0.37945
O2      0.53765   0.06104   0.50887
O3      0.44558  -0.04561   0.51142
O4     -0.02676   0.47654   0.36787
O5     -0.04792   0.55497   0.49523
O6      0.05829   0.46563   0.49031
O7      0.02874   0.50249   0.87439
O8      0.04000   0.54595   1.02235
O9     -0.04703   0.44099   0.98807
O10      0.53079   0.02412   0.88507
O11      0.44306   0.04961   1.00432
O12      0.53792  -0.05323   1.01342
O13      0.49482   0.11011   0.24293
O14      0.38782  -0.02119   0.24389
O15      0.50260  -0.10036   0.29429
O16      0.59612   0.01429   0.29296
O17     -0.10412   0.50193   0.22612
O18     -0.00834   0.60669   0.28509
O19      0.00971   0.39811   0.23053
O20      0.10351   0.50357   0.28815
O21      0.11093   0.48809   0.73444
O22      0.00000   0.39290   0.76235
O23      0.02712   0.60700   0.75264
O24     -0.09949   0.49821   0.78492
O25      0.49919  -0.10427   0.80164
O26      0.60902  -0.02071   0.74836
O27      0.49625   0.10585   0.74720
O28      0.40074   0.00683   0.80338
O29     -0.20989   0.57972   0.28077
O30     -0.23092   0.46913   0.19260
O31      0.21439  -0.46892   0.20274
O32      0.21486  -0.58234   0.28738
O33     -0.47236  -0.20418   0.19682
O34     -0.58183  -0.21256   0.28856
O35      0.46965   0.23436   0.19028
O36      0.58304   0.21448   0.27454
O37     -0.21562  -0.57989   0.77762
O38     -0.20452  -0.46562   0.69331
O39      0.20817   0.58608   0.76363
O40      0.23783   0.47283   0.68269
O41     -0.46667   0.22736   0.69389
O42     -0.58019   0.21795   0.77955
O43      0.58451  -0.21456   0.78208
O44      0.46842  -0.20315   0.70029
O45      0.30240   0.96023   0.71065
O46      0.28207   1.07913   0.78078
O47      0.73183  -0.07650   0.78200
O48      0.72311   0.03608   0.69526
O49     -0.08469   0.28273   0.78003
O50      0.03225   0.27177   0.70306
O51      1.08661   0.72944   0.78471
O52      0.97018   0.72287   0.70409
O53      0.27150   0.03584   0.19853
O54      0.26642  -0.07851   0.28215
O55      0.69686   0.97622   0.19671
O56      0.71560   1.08905   0.28097
O57     -0.08720   0.72191   0.29116
O58      0.02682   0.71827   0.20466
O59      0.96825   0.27378   0.19607
O60      1.08417   0.28697   0.27710
O61      1.04730   0.26143   0.06947
O62      0.92448   0.31886   0.05722
O63     -1.04301  -0.26400   0.07075
O64     -0.92272  -0.32513   0.06735
O65     -0.26914   1.04681   0.06729
O66     -0.33053   0.92594   0.05412
O67      0.26153  -1.04072   0.06923
O68      0.31637  -0.91617   0.06126
O69      1.03984  -0.26281   0.57121
O70      0.92022  -0.32522   0.56896
O71     -1.04015   0.27726   0.57134
O72     -0.93402   0.36003   0.59162
O73     -0.26671  -1.03943   0.56572
O74     -0.33094  -0.92035   0.55933
O75      0.31054   1.04914   0.59110
O76      0.31894   0.91844   0.56094
O77      1.53984   0.77333   0.56851
O78      1.41529   0.82469   0.55812
O79     -0.54416   0.22502   0.56463
O80     -0.41501   0.18632   0.55690
O81      0.23426   1.54858   0.55404
O82      0.18110   1.42395   0.55084
O83      0.76891  -0.54283   0.56710
O84      0.82401  -0.41954   0.54918
O85      1.54390   0.22825   0.06068
O86      1.41726   0.17671   0.06156
O87     -0.54371   0.77739   0.06434
O88     -0.41577   0.82055   0.05699
O89      0.23012  -0.54366   0.07187
O90      0.17143  -0.42259   0.06384
O91      0.76815   1.53986   0.06041
O92      0.83256   1.41998   0.06551
O93     -0.27323  -0.64405   0.65631
O94     -0.21996  -0.71724   0.76920
O95      0.26887   0.65174   0.64837
O96      0.22175   0.72306   0.76923
O97      0.72085  -0.21331   0.77394
O98      0.64787  -0.26029   0.65364
O99     -0.64350   0.26947   0.65401
O100     -0.71668   0.21414   0.76790
O101     -0.22265   0.71629   1.27770
O102     -0.26383   0.64100   1.15756
O103      0.27051  -0.64422   1.16271
O104      0.22018  -0.71828   1.27847
O105      0.64539   0.26960   1.15281
O106      0.72046   0.22429   1.27097
O107     -0.64284  -0.25948   1.15906
O108     -0.71796  -0.21400   1.27616
O109      0.22702  -0.14771   1.15670
O110      0.76970   1.15038   1.15536
O111      1.15086   0.22587   1.16207
O112     -0.14878   0.76437   1.16117
O113      0.23113   1.14194   0.65262
O114      0.76643  -0.14489   0.65336
O115      1.14735   0.77420   0.65514
O116     -0.14482   0.23037   0.65362
O117      0.16141   0.66872   0.55568
O118     -0.16808  -0.66605   0.55767
O119     -0.67576   0.17883   0.54437
O120      0.66164  -0.15887   0.55201
O121      0.16827  -0.66970   1.06298
O122     -0.16084   0.66135   1.05824
O123     -0.66949  -0.16152   1.05492
O124      0.67153   0.17145   1.04906
#
#_symmetry_space_group_name_H-M  I 4 C M
#_symmetry_Int_Tables_number  108
#
#   Starting Wyckoff positions:
#
#    1     4b     0.5000   0.0000   0.4410
#    2     4b     0.5000   0.0000   0.2477
#    3    16d    -0.1788   0.5081   0.3112
#    4    16d     0.9799   0.3006   0.1176
#    5    16d    -0.2649  -0.6405   0.7446
#    6    16d     0.2345   0.6187   0.5574
#    7     8c     0.1020   0.6020   1.0085
#
#   Coordination Sequence :
#
# PCOD1533818 VB19O31         R =  0.0143  108
#   7
#   4  4 16 16 16 16  8
#    3   8  16  11   2   3   8  16  11   0
#    5  10  10   9   6   5  10  10   9   0
#    3   7   9   8  12  13   7   3   5   0
#    3   5   9  10  12  14   6   2   6   0
#    3   4   5   8   7  12  13   7   3   0
#    3   4   5   6   9  12  14   6   2   0
#    3   6  11  13   8   5   9   9   9   0
#
#_framework_density   18.29
#
