data_PCOD5000802
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000802 R =  0.0142
Probable space group: P N -3 N
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   24
_cell_length_a         15.7982
_cell_length_b         15.7982
_cell_length_c         15.7982
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3942.98
_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      0.04691   0.36644   0.66751
V2      0.46495   0.12542   0.67358
V3      0.45596   0.36745   0.83955
V4      0.04531   0.13541   0.83510
V5      0.66912   0.05214   0.36665
V6      0.66570   0.45572   0.13746
V7      0.83909   0.44860   0.35750
V8      0.83142   0.04547   0.13208
V9      0.35815   0.66373   0.05230
V10      0.13684   0.66856   0.45262
V11      0.36547   0.82874   0.46010
V12      0.13751   0.83389   0.05153
V13      0.36587   0.04709   0.83747
V14      0.14959   0.45870   0.83873
V15      0.36780   0.45611   0.66894
V16      0.13975   0.04709   0.67343
V17      0.04129   0.66734   0.13982
V18      0.47053   0.67580   0.37482
V19      0.45157   0.83426   0.14079
V20      0.03458   0.83383   0.37674
V21      0.66852   0.36728   0.45874
V22      0.66478   0.14082   0.05103
V23      0.83720   0.36702   0.04142
V24      0.83693   0.13966   0.46120
V25      0.95131   0.63470   0.34032
V26      0.54200   0.87478   0.33727
V27      0.54169   0.63643   0.17241
V28      0.95839   0.86944   0.17416
V29      0.33662   0.95112   0.64232
V30      0.33952   0.55195   0.86219
V31      0.17113   0.54848   0.63666
V32      0.16737   0.95740   0.87191
V33      0.63918   0.33576   0.95454
V34      0.86380   0.33106   0.54211
V35      0.64049   0.16658   0.55203
V36      0.85967   0.17037   0.94901
V37      0.63785   0.95428   0.16915
V38      0.86264   0.54529   0.16550
V39      0.64706   0.55001   0.33497
V40      0.86367   0.96605   0.33286
V41      0.96593   0.33634   0.86397
V42      0.54477   0.32932   0.64064
V43      0.54377   0.16865   0.86642
V44      0.95613   0.16269   0.63903
V45      0.33477   0.62498   0.53393
V46      0.33459   0.86171   0.95872
V47      0.16122   0.63684   0.95541
V48      0.16732   0.86430   0.54980
O1      0.12765   0.38437   0.75030
O2      0.09408   0.46233   0.62156
O3     -0.04289   0.37813   0.59391
O4     -0.03001   0.37422   0.75418
O5      0.02755   0.25180   0.66060
O6      0.38281   0.12733   0.75408
O7      0.55209   0.10971   0.59982
O8      0.47391   0.24008   0.66570
O9      0.54482   0.12494   0.75830
O10      0.40905   0.03920   0.62029
O11      0.37556   0.37938   0.75664
O12      0.42361   0.47295   0.87482
O13      0.54981   0.38900   0.90425
O14      0.53163   0.35927   0.75224
O15      0.46680   0.25621   0.86928
O16      0.12757   0.13090   0.75407
O17     -0.03875   0.12785   0.91329
O18      0.03883   0.25069   0.83365
O19     -0.03476   0.13261   0.75097
O20      0.09782   0.04859   0.89096
O21      0.75205   0.13289   0.38159
O22      0.61838   0.10119   0.45872
O23      0.59448  -0.03469   0.38619
O24      0.65715   0.03215   0.25307
O25      0.75403  -0.02718   0.36934
O26      0.75214   0.37888   0.12070
O27      0.59038   0.54322   0.12276
O28      0.75013   0.53508   0.13988
O29      0.65030   0.46906   0.25185
O30      0.62000   0.41099   0.04081
O31      0.74951   0.37775   0.37473
O32      0.91984   0.52925   0.37580
O33      0.88696   0.40013   0.45178
O34      0.85751   0.46002   0.24356
O35      0.76100   0.53444   0.35085
O36      0.74874   0.12645   0.13072
O37      0.91167  -0.03736   0.12284
O38      0.74929  -0.03642   0.13776
O39      0.83784   0.04062   0.24734
O40      0.87550   0.09565   0.03742
O41      0.36902   0.75198   0.12743
O42      0.44790   0.61439   0.10719
O43      0.37862   0.59121  -0.03576
O44      0.35556   0.74842  -0.02711
O45      0.24530   0.64282   0.03555
O46      0.11809   0.75301   0.37404
O47      0.12288   0.59449   0.54132
O48      0.24990   0.64464   0.45707
O49      0.14552   0.75106   0.53314
O50      0.04347   0.61690   0.40823
O51      0.38343   0.75172   0.37423
O52      0.45481   0.88593   0.41252
O53      0.38624   0.89415   0.55392
O54      0.35124   0.73935   0.53296
O55      0.25272   0.85436   0.47159
O56      0.12396   0.74812   0.12907
O57      0.05231   0.88851   0.10867
O58      0.11732   0.90848  -0.03524
O59      0.25088   0.85504   0.03912
O60      0.14593   0.75113  -0.02972
O61      0.45480   0.09793   0.89150
O62      0.36110  -0.03410   0.75455
O63      0.25199   0.03491   0.85394
O64      0.37932  -0.04139   0.91198
O65      0.26691   0.46175   0.85158
O66      0.15920   0.53586   0.75181
O67      0.10708   0.54956   0.90046
O68      0.05982   0.40109   0.88725
O69      0.35756   0.54106   0.74760
O70      0.25582   0.46903   0.64140
O71      0.45062   0.39335   0.61696
O72      0.38891   0.53953   0.59062
O73      0.05161   0.09946   0.61897
O74      0.25309   0.03066   0.65490
O75      0.14050  -0.03083   0.75920
O76      0.12105  -0.04217   0.60098
O77      0.02627   0.64385   0.25242
O78     -0.03283   0.75657   0.14801
O79     -0.05200   0.60376   0.11413
O80      0.08795   0.61991   0.04410
O81      0.54697   0.76114   0.35639
O82      0.46895   0.65637   0.26108
O83      0.56017   0.60465   0.38962
O84      0.40833   0.60977   0.44639
O85      0.46458   0.85425   0.25409
O86      0.52960   0.74857   0.14323
O87      0.54188   0.90628   0.12414
O88      0.40706   0.88357   0.04625
O89      0.09322   0.88510   0.46242
O90     -0.04170   0.74761   0.36426
O91      0.03176   0.84891   0.26239
O92     -0.05210   0.90942   0.38988
O93      0.75377   0.36885   0.53745
O94      0.65053   0.25390   0.47721
O95      0.62723   0.46554   0.41270
O96      0.59466   0.38082   0.54836
O97      0.61793   0.04515   0.09867
O98      0.64675   0.25464   0.03674
O99      0.74682   0.15279  -0.03057
O100      0.59142   0.12358  -0.03763
O101      0.88444   0.46216   0.08760
O102      0.75234   0.35983  -0.03691
O103      0.85985   0.25412   0.02866
O104      0.91178   0.38595  -0.04627
O105      0.82891   0.25572   0.45968
O106      0.75265   0.14056   0.54116
O107      0.90936   0.10905   0.54715
O108      0.89025   0.05818   0.39816
O109      0.87440   0.61868   0.25482
O110      0.62378   0.87594   0.25510
O111      0.62786   0.62815   0.25051
O112      0.87317   0.88251   0.25266
O113      0.25051   0.87347   0.63126
O114      0.24702   0.62089   0.87822
O115      0.25506   0.62779   0.61766
O116      0.24876   0.87472   0.88190
O117      0.62517   0.25121   0.87552
O118      0.87414   0.24322   0.61746
O119      0.62828   0.24839   0.63384
O120      0.88220   0.25513   0.87139
#
#_symmetry_space_group_name_H-M  P N -3 N
#_symmetry_Int_Tables_number  222
#
#   Coordination Sequence :
#
# PCOD5000802 V2O5            R =  0.0142  222
#   1
#  48
#    5  12  24  43  66  97 136 170 217 268
#
#_framework_density   12.17
#
