data_PCOD5001032
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001032 R =  0.0127
Probable space group: P -6 C 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         18.1687
_cell_length_b         18.1687
_cell_length_c          6.9631
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1990.60
_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      0.57701   0.37338   0.26295
V2      0.62829   0.20823   0.26522
V3      0.79232   0.42378   0.25018
V4      0.62595   0.42518   0.75214
V5      0.79402   0.37865   0.75045
V6      0.58131   0.21052   0.77929
V7      0.38481   0.19052   0.24491
V8     -0.19670   0.18412   0.23053
V9     -0.19253  -0.37937   0.27301
V10     -0.19878  -0.38099  -0.23103
V11     -0.18918   0.19618  -0.28186
V12      0.38361   0.18387  -0.25485
V13      0.19592   0.19659   0.24109
V14     -0.21208  -0.00990   0.26679
V15      0.00660  -0.19615   0.26561
V16     -0.20152  -0.19278  -0.23713
V17      0.00727   0.20326  -0.26152
V18      0.20062  -0.01367  -0.25231
V19     -0.01070   0.17497   0.24966
V20     -0.18043  -0.18489   0.26724
V21      0.19101   0.00222   0.24151
V22     -0.17876   0.01011  -0.23071
V23      0.18586   0.17090  -0.26728
V24     -0.00775  -0.19091  -0.24272
O1      0.58284   0.27691   0.22063
O2      0.69314   0.42415   0.29621
O3      0.58033   0.41348   0.50885
O4      0.46489   0.30181   0.19495
O5      0.60135   0.40571   0.01024
O6      0.72976   0.30788   0.29258
O7      0.60253   0.21104   0.52034
O8      0.69177   0.15494   0.24889
O9      0.58890   0.17046   0.01893
O10      0.81425   0.42760   0.50932
O11      0.81410   0.39418   0.01124
O12      0.84129   0.54117   0.25313
O13      0.72746   0.42765   0.78674
O14      0.57819   0.30899   0.74178
O15      0.68940   0.53942   0.81164
O16      0.69676   0.27824   0.80250
O17      0.84124   0.30911   0.75677
O18      0.46812   0.15788   0.71289
O19      0.38176   0.15713  -0.00233
O20      0.30355   0.21841   0.19178
O21      0.29991   0.08284   0.30617
O22      0.38999   0.21837   0.49773
O23     -0.21286   0.18362  -0.02641
O24     -0.22619   0.07982   0.32893
O25     -0.08725   0.20941   0.19350
O26     -0.16777   0.23147   0.46760
O27     -0.17916  -0.35183   0.02043
O28     -0.08135  -0.30206   0.32325
O29     -0.21745  -0.29584   0.32632
O30     -0.21623  -0.41524   0.51998
O31     -0.23025  -0.30243  -0.28887
O32     -0.08928  -0.30128  -0.29081
O33     -0.07925   0.22607  -0.22928
O34     -0.21959   0.08236  -0.27467
O35      0.30565   0.07446  -0.31477
O36      0.29745   0.20631  -0.21139
O37      0.08956   0.17717   0.29248
O38      0.16065   0.08377   0.27142
O39      0.16891   0.17979  -0.01228
O40      0.22283   0.21712   0.49476
O41     -0.09780   0.06478   0.25035
O42     -0.19077  -0.09405   0.19786
O43     -0.22178   0.00506   0.01089
O44     -0.20313  -0.02802   0.52124
O45     -0.07030  -0.15946   0.24261
O46      0.11256  -0.11011   0.20125
O47     -0.01093  -0.22359   0.00899
O48      0.03869  -0.18746   0.51964
O49     -0.19509  -0.21604   0.01449
O50     -0.17242  -0.08455  -0.17091
O51     -0.08969  -0.16013  -0.27373
O52     -0.21012  -0.17174  -0.48907
O53      0.00366   0.17236  -0.01028
O54     -0.07433   0.09363  -0.31511
O55      0.08834   0.17450  -0.31228
O56      0.00700   0.22812  -0.51701
O57      0.23187   0.00283   0.00052
O58      0.16247   0.06198  -0.22547
O59      0.09443  -0.09710  -0.18276
O60      0.16901  -0.02402  -0.50358
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Coordination Sequence :
#
# PCOD5001032 V2O5            R =  0.0127  188
#   3
#   6  6 12
#    5  14  26  40  62  80 112 148   0   0
#    5  14  24  40  60  84 116 156   0   0
#    5  12  23  35  54  78 114 152   0   0
#
#_framework_density   12.06
#
