data_PCOD5000335
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000335 R =  0.0150
Probable space group: C M M A
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z  12
_cell_length_a          9.3470
_cell_length_b         13.3478
_cell_length_c         16.6061
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2071.81
_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      0.68343   0.11766   0.17248
V2      0.32088   0.36840   0.15441
V3      0.31466   0.62213   0.84046
V4      0.67751   0.88300   0.83812
V5      0.30797   0.87407   0.83671
V6      0.67370   0.62592   0.84442
V7      0.68814   0.37105   0.15667
V8      0.31777   0.11510   0.16472
V9      0.18349   0.62324   0.15817
V10      0.82191   0.87217   0.16225
V11      0.82009   0.12580   0.83482
V12      0.17977   0.37476   0.84004
V13      0.81444   0.37877   0.84005
V14      0.16976   0.11791   0.83441
V15      0.18242   0.87495   0.16849
V16      0.81694   0.62628   0.16341
V17     -0.00184   0.24855  -0.02235
V18      0.00288  -0.23964   0.02129
V19      0.50203  -0.24306  -0.02167
V20      0.50864   0.23125   0.02619
V21      0.00834   0.24910   0.19688
V22     -0.00578  -0.24366  -0.19432
V23      0.49598  -0.25279   0.19774
V24      0.49837   0.23647  -0.19057
O1      0.63187   0.24758   0.19405
O2      0.50016   0.07416   0.18850
O3      0.63974   0.14106   0.06637
O4      0.86896   0.15473   0.19010
O5      0.75348  -0.00633   0.19684
O6      0.50343   0.41470   0.16910
O7      0.37629   0.24340   0.18915
O8      0.25233   0.49623   0.14283
O9      0.37392   0.32667   0.05327
O10      0.14851   0.34358   0.20324
O11      0.36549   0.74843   0.80632
O12      0.49645   0.58230   0.81424
O13      0.25119   0.49731   0.81151
O14      0.38152   0.65783   0.94054
O15      0.13077   0.66001   0.81763
O16      0.49057   0.92010   0.82053
O17      0.62430   0.75371   0.81293
O18      0.76363   1.00135   0.86799
O19      0.62710   0.85502   0.94270
O20      0.85424   0.85111   0.79678
O21      0.24279   0.99697   0.86908
O22      0.36209   0.84260   0.94000
O23      0.13518   0.84956   0.78792
O24      0.74726   0.50395   0.81561
O25      0.64694   0.67015   0.94834
O26      0.85944   0.66785   0.84235
O27      0.75172   0.49954   0.14143
O28      0.64060   0.32726   0.05526
O29      0.87005   0.34506   0.19182
O30      0.37451   0.13959   0.06078
O31      0.14323   0.15096   0.20597
O32      0.22951  -0.00044   0.13087
O33      0.12823   0.74709   0.19485
O34      0.00007   0.57928   0.17455
O35      0.12805   0.66223   0.05658
O36      0.35732   0.65175   0.20362
O37      0.86928   0.74878   0.20504
O38      1.00088   0.91796   0.18695
O39      0.63692   0.83960   0.18711
O40      0.87938   0.85988   0.05631
O41      0.86995   0.25355   0.80592
O42      0.99223   0.08216   0.79449
O43      0.64078   0.14505   0.79269
O44      0.86322   0.15932   0.93942
O45      0.12616   0.24862   0.80797
O46     -0.00179   0.42096   0.82194
O47      0.12818   0.34368   0.94357
O48      0.36501   0.33200   0.83278
O49      0.63248   0.33512   0.82002
O50      0.86676   0.34255   0.94241
O51      0.12808   0.15564   0.93870
O52      0.35465   0.14430   0.80225
O53      0.14032   0.84453   0.06390
O54      0.36476   0.84819   0.20010
O55      0.63434   0.65082   0.19859
O56      0.86607   0.67513   0.06348
O57      0.02310   0.24736   0.08722
O58      0.01556  -0.21492  -0.08744
O59      0.48755  -0.25581   0.08801
O60      0.51446   0.21154  -0.08270
#
#_symmetry_space_group_name_H-M  C M M A
#_symmetry_Int_Tables_number   67
#
#   Starting Wyckoff positions:
#
#    1    16o     0.6898   0.1289   0.1689
#    2     4g     0.0000   0.2500  -0.0017
#    3     4g     0.0000   0.2500   0.2095
#
#   Coordination Sequence :
#
# PCOD5000335  V2O5           R =  0.0150   67
#   3
#  16  4  4
#    5  12  25  36  47  57  65  79  87  97
#    5  10  28  34  44  60  62  80  88  94
#    5  14  22  40  44  54  72  72  90 100
#
#_framework_density   11.58
#
