data_PCOD5001004
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001004 R =  0.0117
Probable space group: P 63 M C
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         13.9261
_cell_length_b         13.9261
_cell_length_c         11.7211
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1968.61
_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     -0.00308   0.75666   0.29684
V2      0.25307   0.25489   0.30065
V3      0.75289   1.00465   0.29313
V4      1.00031   0.25412   0.79177
V5      0.73938   0.74125   0.78088
V6      0.25041   0.00593   0.79783
V7      0.24753   1.00372   0.29380
V8      0.74687   0.75145   0.29213
V9      0.00064   0.25133   0.29609
V10      0.75514  -0.00308   0.78809
V11      0.24917   0.25864   0.79660
V12      1.00050   0.75817   0.79100
V13     -0.15331   0.15808   0.04330
V14     -0.15942  -0.30823   0.04207
V15      0.32579   0.16922   0.04891
V16      0.16457  -0.15258   0.54653
V17      0.16218   0.33107   0.54717
V18     -0.33718  -0.16656   0.53773
V19     -0.24723   0.25271   0.26958
V20     -0.25227  -0.49588   0.26761
V21      0.49788   0.24996   0.28834
V22      0.24810  -0.24378   0.78176
V23      0.24620   0.50528   0.78388
V24     -0.50098  -0.24784   0.77977
O1      0.10291   0.90068   0.26374
O2     -0.10907   0.79425   0.32652
O3     -0.04470   0.74467   0.14573
O4      0.05197   0.80254   0.44186
O5     -0.10952   0.60850   0.30403
O6      0.10908   0.21643   0.27260
O7      0.27320   0.23318   0.15052
O8      0.24805   0.31882   0.43533
O9      0.39654   0.29120   0.32652
O10      0.20799   0.10843   0.32312
O11      0.78929   0.89710   0.27013
O12      0.89782   1.10564   0.32133
O13      0.77786   1.04059   0.14145
O14      0.68459   0.93620   0.42672
O15      0.71336   1.11056   0.31081
O16      0.90406   0.10404   0.78163
O17      1.10763   0.22241   0.83522
O18      1.04131   0.26498   0.64249
O19      1.10120   0.40176   0.81220
O20      0.94967   0.24579   0.93672
O21      0.87503   0.76025   0.74657
O22      0.79084   0.88803   0.81000
O23      0.72119   0.76978   0.63206
O24      0.59708   0.70478   0.81250
O25      0.76280   0.71515   0.92856
O26      0.25178   0.13327   0.75524
O27      0.22761  -0.03574   0.64672
O28      0.28972  -0.10026   0.82010
O29      0.31773   0.07666   0.93194
O30      0.10708  -0.10104   0.83018
O31      0.26571   1.04720   0.14347
O32      0.24854   0.93713   0.42883
O33      0.39330   1.10603   0.31990
O34      0.77325   0.74191   0.14102
O35      0.67372   0.74993   0.42224
O36      0.70784   0.60613   0.31046
O37     -0.03729   0.22170   0.14506
O38      0.06567   0.31628   0.43217
O39     -0.10560   0.29096   0.31329
O40      0.71021  -0.05240   0.64041
O41      0.60896  -0.10761   0.81828
O42      0.76293   0.06275   0.92751
O43      0.22502   0.27630   0.64676
O44      0.28817   0.40360   0.82154
O45      0.28520   0.23955   0.94141
O46      1.04567   0.78394   0.64341
O47      1.10377   0.71492   0.81548
O48      0.94882   0.72263   0.93581
O49     -0.21351   0.22765   0.12525
O50     -0.22595  -0.43912   0.12237
O51      0.45050   0.22284   0.13963
O52      0.22492  -0.21918   0.63351
O53      0.22258   0.45689   0.63591
O54     -0.46121  -0.23285   0.62929
O55     -0.39490   0.21221   0.27334
O56     -0.21113   0.39836   0.28083
O57     -0.39338  -0.60481   0.30214
O58      0.39240  -0.20966   0.79939
O59      0.20896  -0.38824   0.75218
O60      0.39082   0.60838   0.75367
#
#_symmetry_space_group_name_H-M  P 63 M C
#_symmetry_Int_Tables_number  186
#
#   Coordination Sequence :
#
# PCOD5001004 V2O5            R =  0.0117  186
#   3
#  12  6  6
#    5  12  27  47  84 124 162 216 281 348
#    5  12  28  46  86 117 171 206 294 333
#    5  12  30  56  78 123 181 226 264 343
#
#_framework_density   12.19
#
