data_PCOD5001070
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001070 R =  0.0061
Probable space group: P 63/M M C
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   18
_cell_length_a         18.8537
_cell_length_b         18.8537
_cell_length_c          9.6506
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2970.86
_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      0.33346   0.47846   0.93437
V2      0.52021   0.85306   0.93376
V3      0.14587   0.66552   0.93532
V4      0.67233   0.52149   0.43730
V5      0.47448   0.14668   0.43644
V6      0.85630   0.32539   0.43448
V7      0.47884   0.33220   0.07134
V8      0.85348   0.51552   0.06977
V9      0.66770   0.14828   0.06498
V10      0.52576   0.66935   0.57153
V11      0.14920   0.47679   0.56680
V12      0.32996   0.85321   0.57203
V13      0.67229   0.52259   0.07239
V14      0.47229   0.14563   0.07118
V15      0.85389   0.32203   0.06698
V16      0.33345   0.47653   0.56963
V17      0.52177   0.85350   0.56857
V18      0.14464   0.66683   0.57033
V19      0.52790   0.67077   0.93736
V20      0.15065   0.47487   0.93241
V21      0.32737   0.85292   0.93606
V22      0.48154   0.33487   0.43619
V23      0.85338   0.51719   0.43529
V24      0.66705   0.14639   0.43336
V25      0.57791   0.61377   0.25675
V26     -0.61883  -0.04102   0.25375
V27      0.04250  -0.58017   0.25037
V28     -0.57315  -0.61586  -0.24543
V29      0.61490   0.03878  -0.25056
V30     -0.04124   0.56993  -0.24708
V31      0.62070   0.57695  -0.24628
V32     -0.03643  -0.62022  -0.25133
V33     -0.57510   0.04012  -0.24628
V34     -0.61651  -0.57700   0.25133
V35      0.04010   0.61179   0.25188
V36      0.57517  -0.03954   0.24972
O1      0.31426   0.48699   0.75177
O2      0.42846   0.57696   0.93138
O3      0.22554   0.44312   0.97029
O4      0.39058   0.42717   0.88778
O5      0.34811   0.46684   1.11811
O6      0.50953   0.82403   0.75136
O7      0.51403   0.75687   0.98415
O8      0.41903   0.84327   0.93288
O9      0.56814   0.96040   0.88338
O10      0.53055   0.88163   1.11632
O11      0.17397   0.68486   0.75281
O12      0.15548   0.57391   0.92992
O13      0.22361   0.77114   0.97593
O14      0.03817   0.60470   0.88622
O15      0.11915   0.64805   1.11860
O16      0.68246   0.50268   0.25441
O17      0.58793   0.41645   0.45472
O18      0.77990   0.55225   0.46280
O19      0.60813   0.56449   0.38949
O20      0.66331   0.54018   0.62048
O21      0.49329   0.17450   0.25366
O22      0.50319   0.25288   0.47704
O23      0.56585   0.13665   0.44270
O24      0.41456   0.03864   0.38623
O25      0.45603   0.11860   0.61947
O26      0.82899   0.31859   0.25175
O27      0.85943   0.42359   0.44280
O28      0.77611   0.21875   0.45690
O29      0.96455   0.37753   0.38623
O30      0.88309   0.33357   0.61749
O31      0.56916   0.43405   0.06823
O32      0.44197   0.22302   0.04829
O33      0.49867   0.32363   0.25382
O34      0.46304   0.34105  -0.11271
O35      0.41485   0.37589   0.11762
O36      0.77754   0.54693   0.03933
O37      0.86012   0.42223   0.07162
O38      0.82470   0.49919   0.25266
O39      0.87977   0.52628  -0.11387
O40      0.96133   0.57633   0.11746
O41      0.56853   0.14477   0.06296
O42      0.78076   0.21082   0.07627
O43      0.67261   0.17348   0.25050
O44      0.64120   0.11668  -0.11747
O45      0.61560   0.04004   0.11592
O46      0.42856   0.57390   0.58393
O47      0.51239   0.75534   0.52179
O48      0.51829   0.68989   0.75450
O49      0.53165   0.64692   0.38885
O50      0.57946   0.61482   0.62012
O51      0.25022   0.49422   0.51867
O52      0.13901   0.56757   0.58180
O53      0.17878   0.48659   0.74924
O54      0.12177   0.46693   0.38342
O55      0.04154   0.41284   0.61382
O56      0.43346   0.86840   0.58216
O57      0.22743   0.76982   0.52942
O58      0.31130   0.82277   0.75364
O59      0.34608   0.88125   0.38931
O60      0.37000   0.96013   0.62317
O61      0.62863   0.58585   0.12456
O62      0.66238   0.54094  -0.11044
O63      0.41765   0.03765   0.11926
O64      0.44915   0.11725  -0.11087
O65      0.96191   0.37270   0.11904
O66      0.88686   0.34776  -0.11457
O67      0.35502   0.47189   0.38647
O68      0.38834   0.42371   0.61913
O69      0.53356   0.88240   0.38574
O70      0.58970   0.95986   0.61822
O71      0.11823   0.64798   0.38691
O72      0.03703   0.61836   0.61891
O73      0.54019   0.65399   1.12026
O74      0.57828   0.61340   0.88790
O75      0.12011   0.46225   1.11446
O76      0.04307   0.42478   0.88100
O77      0.34571   0.88050   1.11919
O78      0.38988   0.96034   0.88624
O79      0.41856   0.37949   0.38590
O80      0.46246   0.34180   0.61927
O81      0.96123   0.57509   0.38620
O82      0.88024   0.53519   0.61862
O83      0.62082   0.03886   0.38376
O84      0.65956   0.11792   0.61596
O85      0.48424   0.51496   0.24034
O86     -0.51864  -0.03367   0.25593
O87      0.03435  -0.48771   0.24841
O88     -0.47406  -0.52169  -0.24752
O89      0.51542   0.03081  -0.27944
O90     -0.03800   0.47541  -0.26543
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD5001070 V2O5            R =  0.0061  194
#   2
#  24 12
#    5  13  24  39  59  83 113 154 199 238
#    5  12  24  40  56  80 116 152 189 238
#
#_framework_density   12.12
#
