data_PCOD5000791
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000791 R =  0.0027
Probable space group: I 4 3 2
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_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   24
_cell_length_a         14.2268
_cell_length_b         14.2268
_cell_length_c         14.2268
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2879.54
_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      0.13064   0.62548   0.62526
V2      0.87958   0.37392   0.62665
V3      0.87646   0.62431   0.37543
V4      0.12623   0.37642   0.37645
V5      0.62868   0.12514   0.62615
V6      0.62594   0.87674   0.37877
V7      0.37659   0.87621   0.62759
V8      0.37770   0.12367   0.37710
V9      0.62368   0.62317   0.12814
V10      0.37668   0.62581   0.87797
V11      0.62703   0.37594   0.87375
V12      0.37469   0.37422   0.12841
V13      0.62761   0.12418   0.37621
V14      0.37627   0.87621   0.37821
V15      0.62633   0.87611   0.62845
V16      0.37871   0.12530   0.62598
V17      0.12856   0.62616   0.37417
V18      0.87881   0.62335   0.62597
V19      0.87543   0.37451   0.37710
V20      0.13037   0.37512   0.62643
V21      0.62632   0.62587   0.87700
V22      0.62478   0.37405   0.12640
V23      0.37420   0.62430   0.12884
V24      0.37605   0.37562   0.87566
V25      0.62542   0.12448   0.12598
V26      0.37603   0.87443   0.12782
V27      0.37652   0.12603   0.87582
V28      0.62817   0.87615   0.87813
V29      0.12418   0.62426   0.12411
V30      0.12650   0.37536   0.87728
V31      0.87483   0.37518   0.12697
V32      0.87635   0.62292   0.87593
V33      0.12886   0.12564   0.62769
V34      0.87781   0.12418   0.37682
V35      0.12615   0.87521   0.37539
V36      0.87665   0.87351   0.62768
V37      0.12608   0.62351   0.87557
V38      0.87726   0.37442   0.87636
V39      0.12442   0.37676   0.12753
V40      0.87347   0.62346   0.12526
V41      0.62773   0.12638   0.87584
V42      0.37473   0.12458   0.12657
V43      0.37782   0.87591   0.87730
V44      0.62687   0.87362   0.12826
V45      0.12758   0.12611   0.37679
V46      0.12656   0.87546   0.62585
V47      0.87902   0.12403   0.62798
V48      0.87606   0.87363   0.37761
O1      0.11639   0.64867   0.49988
O2      0.11151   0.50014   0.60362
O3      0.14319   0.60081   0.75055
O4      0.14939   0.75084   0.64580
O5      0.00453   0.64182   0.64282
O6      0.89857   0.49858   0.60257
O7      0.85884   0.35135   0.50219
O8      0.89708   0.39510   0.75154
O9      0.85829   0.24909   0.64859
O10      1.00494   0.35166   0.61148
O11      0.89095   0.64771   0.50068
O12      0.85669   0.49979   0.39957
O13      0.86003   0.60061   0.25062
O14      0.89512   0.74928   0.35159
O15      1.00255   0.60357   0.36530
O16      0.14716   0.50112   0.39850
O17      0.14678   0.35347   0.50087
O18      0.10696   0.40122   0.25220
O19      0.10693   0.25111   0.35543
O20      0.00093   0.39256   0.39808
O21      0.61113   0.14838   0.50123
O22      0.50361   0.14534   0.64701
O23      0.64497   0.10189   0.75128
O24      0.75381   0.10622   0.60639
O25      0.60510   0.00069   0.60716
O26      0.50115   0.90243   0.36531
O27      0.60764   0.85293   0.50350
O28      0.64369   0.89686   0.25333
O29      0.75076   0.85096   0.39306
O30      0.64944   1.00058   0.40333
O31      0.39484   0.85201   0.50286
O32      0.50142   0.85693   0.65006
O33      0.35877   0.89896   0.75256
O34      0.25165   0.89532   0.60535
O35      0.40065   1.00053   0.60637
O36      0.50263   0.09790   0.36458
O37      0.39624   0.14890   0.50127
O38      0.35957   0.10149   0.25200
O39      0.25281   0.14920   0.39105
O40      0.35467   0.00034   0.40414
O41      0.60020   0.49856   0.10853
O42      0.49925   0.64413   0.14950
O43      0.74851   0.60251   0.10730
O44      0.64716   0.74815   0.14684
O45      0.60859   0.64522   0.00256
O46      0.50137   0.64603   0.85667
O47      0.39935   0.50051   0.89531
O48      0.25140   0.60508   0.89652
O49      0.35478   0.75091   0.85928
O50      0.39263   0.64643   1.00365
O51      0.60318   0.50061   0.89313
O52      0.50145   0.35135   0.88582
O53      0.75242   0.40075   0.86232
O54      0.64960   0.25098   0.85478
O55      0.64066   0.35863   1.00015
O56      0.49961   0.34804   0.11558
O57      0.39797   0.49933   0.11038
O58      0.24976   0.40038   0.14075
O59      0.35144   0.24925   0.14673
O60      0.36045   0.35854   0.00172
O61      0.64351   0.10147   0.25088
O62      0.75268   0.14857   0.38918
O63      0.35901   0.89778   0.25301
O64      0.25110   0.85175   0.39141
O65      0.64580   0.89902   0.75299
O66      0.75155   0.89220   0.60596
O67      0.36108   0.10214   0.75094
O68      0.25354   0.10602   0.60511
O69      0.14035   0.60138   0.24901
O70      0.10713   0.75050   0.35062
O71      0.86321   0.59794   0.75056
O72      0.85666   0.74807   0.64709
O73      0.89177   0.39837   0.25222
O74      0.89776   0.24959   0.35626
O75      0.10998   0.39446   0.75153
O76      0.15084   0.25024   0.64821
O77      0.64963   0.75079   0.85917
O78      0.75111   0.60382   0.89491
O79      0.64786   0.24925   0.14549
O80      0.74959   0.40047   0.13895
O81      0.35256   0.74969   0.14682
O82      0.24967   0.60462   0.10555
O83      0.35375   0.25084   0.85606
O84      0.25114   0.40149   0.86389
O85      0.49998   0.14356   0.14568
O86      0.60542  -0.00110   0.10779
O87      0.61052   0.14853   0.00103
O88      0.50136   0.85591   0.14830
O89      0.39670   0.99948   0.10731
O90      0.39402   0.85299   0.00263
O91      0.50213   0.14485   0.85671
O92      0.39844   0.00112   0.89665
O93      0.39045   0.14807   1.00139
O94      0.50309   0.85767   0.85646
O95      0.60642   1.00134   0.89698
O96      0.60968   0.85255   1.00269
O97      0.10139   0.50016   0.10135
O98     -0.00112   0.64400   0.14362
O99      0.11003   0.65135  -0.00031
O100      0.10293   0.49961   0.89884
O101      0.00187   0.34792   0.89077
O102      0.14287   0.35449   1.00258
O103      0.89762   0.49944   0.10283
O104      0.99976   0.34957   0.11465
O105      0.85858   0.35377   0.00150
O106      0.89969   0.49893   0.89887
O107      1.00122   0.64414   0.85639
O108      0.88955   0.64935   1.00063
O109      0.10997   0.14556   0.50231
O110      0.00377   0.14363   0.64969
O111      0.10523   0.00082   0.60975
O112      0.89572   0.14413   0.50241
O113      1.00281   0.10184   0.36160
O114      0.85712  -0.00089   0.39930
O115      0.10791   0.85485   0.50077
O116      0.00081   0.89725   0.36015
O117      0.14663   1.00042   0.39707
O118      0.89597   0.85247   0.50254
O119      1.00198   0.85601   0.64905
O120      0.89947   0.99864   0.61047
#
#_symmetry_space_group_name_H-M  I 4 3 2
#_symmetry_Int_Tables_number  211
#
#   Coordination Sequence :
#
# PCOD5000791 V2O5            R =  0.0027  211
#   1
#  48
#    5  13  26  46  74 109 149 194 245 301
#
#_framework_density   16.67
#
