data_PCOD5000798
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000798 R =  0.0046
Probable space group: P M -3 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   24
_cell_length_a         14.9335
_cell_length_b         14.9335
_cell_length_c         14.9335
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3330.31
_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      0.00014   0.61429   0.16850
V2      0.00313   0.38281   0.16879
V3      0.00110   0.61485   0.83255
V4     -0.00071   0.38351   0.83466
V5      0.17004  -0.00009   0.61719
V6      0.17062  -0.00005   0.38545
V7      0.83559  -0.00273   0.61613
V8      0.83506  -0.00052   0.38449
V9      0.61542   0.16606   0.00307
V10      0.38410   0.16580   0.00030
V11      0.61662   0.82966   0.00205
V12      0.38498   0.83110   0.00160
V13      0.61691  -0.00231   0.83371
V14      0.38558  -0.00258   0.83173
V15      0.61625  -0.00247   0.17055
V16      0.38439  -0.00004   0.17083
V17      0.00222   0.16809   0.38282
V18      0.00161   0.16691   0.61424
V19      0.00347   0.83053   0.38558
V20      0.00408   0.82883   0.61734
V21      0.16854   0.61397   0.00122
V22      0.16978   0.38263   0.00050
V23      0.83155   0.61427   0.00026
V24      0.83163   0.38258   0.00406
V25      0.49895   0.66742   0.11857
V26      0.49880  -0.66996   0.11770
V27      0.50098   0.66625  -0.11299
V28      0.50063  -0.67036  -0.11410
V29      0.11672   0.49727   0.67005
V30      0.11889   0.49896  -0.66899
V31     -0.11475   0.49808   0.66894
V32     -0.11286   0.49764  -0.66738
V33      0.67215   0.11467   0.50160
V34     -0.66591   0.11571   0.50120
V35      0.67126  -0.11696   0.49999
V36     -0.66656  -0.11551   0.50285
V37      0.66869   0.49732  -0.11448
V38     -0.66681   0.49857  -0.11389
V39      0.66701   0.49945   0.11672
V40     -0.66843   0.49936   0.11749
V41      0.50294   0.11531  -0.66601
V42      0.50267   0.11357   0.66913
V43      0.49955  -0.11626  -0.66569
V44      0.50295  -0.11775   0.66884
V45      0.11910   0.66535   0.50033
V46      0.11729  -0.66879   0.49987
V47     -0.11228   0.66622   0.49967
V48     -0.11420  -0.66971   0.49979
O1      0.00194   0.49845   0.12851
O2      0.08629   0.64312   0.08675
O3     -0.08706   0.64181   0.08735
O4      0.08680   0.58527   0.25010
O5     -0.08579   0.58367   0.24995
O6      0.08833   0.35356   0.08659
O7     -0.08557   0.35468   0.08945
O8      0.09022   0.41234   0.24957
O9     -0.08270   0.41091   0.25157
O10      0.00077   0.49953   0.87373
O11      0.08735   0.58418   0.75114
O12     -0.08459   0.58475   0.75022
O13      0.08778   0.64266   0.91406
O14     -0.08581   0.64156   0.91430
O15      0.08544   0.41160   0.75190
O16     -0.08665   0.41294   0.75245
O17      0.08725   0.35504   0.91459
O18     -0.08667   0.35554   0.91686
O19      0.13051  -0.00038   0.50123
O20      0.08844   0.08639   0.64442
O21      0.25200   0.08596   0.58709
O22      0.25246  -0.08604   0.58938
O23      0.08954  -0.08805   0.64487
O24      0.08934   0.08644   0.35642
O25      0.25262   0.08604   0.41477
O26      0.25197  -0.08619   0.41640
O27      0.08959  -0.08726   0.35796
O28      0.87534  -0.00096   0.50023
O29      0.75349   0.08367   0.58788
O30      0.75391  -0.08873   0.58581
O31      0.91645   0.08455   0.64379
O32      0.91719  -0.08925   0.64413
O33      0.75362   0.08584   0.41494
O34      0.75255  -0.08657   0.41362
O35      0.91621   0.08584   0.35509
O36      0.91666  -0.08778   0.35805
O37      0.49980   0.12592   0.00219
O38      0.64420   0.08436   0.08935
O39      0.58503   0.24777   0.08912
O40      0.58675   0.24802  -0.08328
O41      0.64289   0.08421  -0.08384
O42      0.35631   0.08557   0.08835
O43      0.41259   0.24865   0.08615
O44      0.41439   0.24743  -0.08593
O45      0.35746   0.08365  -0.08618
O46      0.50099   0.87020   0.00123
O47      0.58533   0.74884   0.08858
O48      0.58787   0.74742  -0.08386
O49      0.64410   0.91156   0.08842
O50      0.64480   0.91088  -0.08499
O51      0.41301   0.74899   0.08798
O52      0.41522   0.74885  -0.08411
O53      0.35826   0.91318   0.08839
O54      0.35684   0.91160  -0.08593
O55      0.50095  -0.00292   0.87302
O56      0.58836   0.08402   0.75155
O57      0.58869  -0.08836   0.75112
O58      0.41630   0.08397   0.75069
O59      0.41653  -0.08916   0.75087
O60      0.50034  -0.00100   0.13126
O61      0.58900   0.08407   0.25272
O62      0.58567  -0.08883   0.25183
O63      0.41656   0.08613   0.25196
O64      0.41299  -0.08649   0.25292
O65      0.00207   0.12733   0.49850
O66      0.08816   0.25003   0.41298
O67     -0.08450   0.24916   0.41290
O68      0.08774   0.24882   0.58556
O69     -0.08527   0.24792   0.58546
O70      0.00328   0.86936   0.50155
O71      0.08948   0.74832   0.41492
O72     -0.08275   0.74824   0.41378
O73      0.09033   0.74742   0.58665
O74     -0.08203   0.74728   0.58653
O75      0.12891   0.49819   0.00092
O76      0.25110   0.58463  -0.08436
O77      0.24980   0.58540   0.08812
O78      0.25144   0.41215  -0.08565
O79      0.25059   0.41250   0.08742
O80      0.87121   0.49844   0.00245
O81      0.75067   0.58374  -0.08641
O82      0.74863   0.58563   0.08594
O83      0.75004   0.41139  -0.08285
O84      0.74976   0.41315   0.08989
O85      0.49954   0.62669   0.00292
O86      0.58575   0.58565   0.14581
O87      0.41269   0.58567   0.14673
O88      0.49978  -0.63035   0.00166
O89      0.58572  -0.58788   0.14426
O90      0.41272  -0.58772   0.14551
O91      0.58683   0.58407  -0.14170
O92      0.41408   0.58551  -0.14208
O93      0.58725  -0.58919  -0.14252
O94      0.41447  -0.58824  -0.14215
O95      0.00130   0.49710   0.62939
O96      0.14463   0.58307   0.58728
O97      0.14516   0.41089   0.58832
O98      0.00325   0.49805  -0.62837
O99      0.14749   0.58513  -0.58711
O100      0.14620   0.41318  -0.58614
O101     -0.14051   0.58440   0.58620
O102     -0.14192   0.41092   0.58755
O103     -0.14116   0.58482  -0.58663
O104     -0.14312   0.41197  -0.58605
O105      0.63189  -0.00099   0.50092
O106      0.59009   0.14146   0.58833
O107      0.58956   0.14233   0.41576
O108     -0.62584  -0.00013   0.50170
O109     -0.58402   0.14274   0.58797
O110     -0.58391   0.14395   0.41508
O111      0.59002  -0.14462   0.58730
O112      0.58756  -0.14352   0.41484
O113     -0.58413  -0.14553   0.58791
O114     -0.58612  -0.14570   0.41605
O115      0.62771   0.49831   0.00098
O116     -0.62725   0.49917   0.00201
O117      0.50072  -0.00042  -0.62595
O118      0.50242  -0.00198   0.62889
O119      0.00320   0.62590   0.49926
O120      0.00141  -0.62910   0.49993
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD5000798 V2O5            R =  0.0046  221
#   1
#  48
#    5  11  17  26  42  60  78 106 136 162
#
#_framework_density   14.41
#
