data_PCOD5000322
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000322 R =  0.0147
Probable space group: C M M M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z  16
_cell_length_a         12.1465
_cell_length_b         20.1625
_cell_length_c         15.2408
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3732.55
_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      0.35558   0.65536   0.00364
V2      0.63918   0.34347   0.00457
V3      0.63115   0.64398   0.00680
V4      0.36981   0.35530  -0.00006
V5      0.84890   0.15353   0.00021
V6      0.14256   0.84517  -0.00064
V7      0.13101   0.15420  -0.00025
V8      0.85395   0.84020  -0.01196
V9      0.14797   0.58314   0.11740
V10     -0.15081  -0.58919   0.10908
V11     -0.14026   0.58940  -0.11008
V12      0.12621  -0.58721  -0.10136
V13     -0.16277  -0.58059  -0.12078
V14      0.14544   0.57868  -0.11635
V15      0.14427  -0.58231   0.11967
V16     -0.14048   0.58226   0.11553
V17      0.64655   1.07981   0.11989
V18      0.35489  -0.08337   0.11180
V19      0.35409   1.07782  -0.10969
V20      0.63944  -0.08242  -0.12589
V21      0.35081  -0.09025  -0.12037
V22      0.63282   1.08944  -0.11223
V23      0.64296  -0.08966   0.10503
V24      0.35649   1.08909   0.11724
V25     -0.01012  -0.72640  -0.11536
V26      0.00644   0.72456  -0.11579
V27     -0.00629  -0.72510   0.11566
V28     -0.00593   0.72584   0.10685
V29      0.50585  -0.23251  -0.10259
V30      0.49635   1.22935  -0.11297
V31      0.50347  -0.22826   0.12191
V32      0.50813   1.22788   0.11630
O1      0.48897   0.61399   0.01753
O2      0.29045   0.60241   0.08634
O3      0.28125   0.60725  -0.08001
O4      0.41038   0.69768  -0.09389
O5      0.39566   0.71119   0.09401
O6      0.51006   0.39045   0.00463
O7      0.59169   0.29713  -0.09165
O8      0.62273   0.28479   0.09511
O9      0.70372   0.39700   0.08681
O10      0.69914   0.39596  -0.08023
O11      0.71618   0.60335  -0.07725
O12      0.71615   0.60102   0.08845
O13      0.61914   0.71214  -0.07274
O14      0.60096   0.70579   0.09204
O15      0.27045   0.39019  -0.07919
O16      0.28400   0.39336   0.08617
O17      0.38600   0.28559  -0.07755
O18      0.41617   0.29648   0.08476
O19      0.98931   0.12166   0.00577
O20      0.78783   0.10322   0.08651
O21      0.77689   0.10452  -0.08289
O22      0.88706   0.21122  -0.08638
O23      0.88718   0.21524   0.08266
O24      0.12264   0.77017  -0.06705
O25      0.09402   0.79332   0.09160
O26     -0.00227   0.86833  -0.01628
O27      0.21312   0.89017   0.08808
O28      0.21077   0.87852  -0.10038
O29      0.09008   0.20627  -0.09536
O30      0.09372   0.20786   0.09370
O31      0.21787   0.11051  -0.08114
O32      0.21632   0.10826   0.08006
O33      0.89073   0.78356  -0.10289
O34      0.88906   0.78995   0.08601
O35      0.77831   0.88972  -0.09408
O36      0.78365   0.89383   0.06862
O37      0.11313   0.57412   0.00123
O38      0.00363   0.56424   0.14199
O39      0.11617   0.67170   0.11197
O40      0.19551   0.50062   0.15059
O41     -0.13129  -0.56432  -0.00554
O42     -0.00593  -0.57323   0.12963
O43     -0.12352  -0.67270   0.15105
O44     -0.18002  -0.50327   0.13934
O45     -0.00035   0.56128  -0.13722
O46     -0.11608   0.55850   0.00129
O47     -0.09894   0.66839  -0.15973
O48     -0.17959   0.50729  -0.14898
O49     -0.01396  -0.56855  -0.14099
O50      0.12839  -0.54914   0.00813
O51      0.10568  -0.67164  -0.14273
O52      0.17025  -0.50809  -0.14821
O53     -0.12881  -0.66893  -0.11403
O54      0.11154   0.66380  -0.15158
O55      0.11330  -0.67089   0.13701
O56     -0.11816   0.67004   0.14153
O57      0.60227   1.08575   0.00544
O58      0.49950   1.07123   0.14883
O59      0.62010   1.16824   0.13727
O60      0.64843   0.98901   0.11088
O61      0.38703  -0.09581  -0.00425
O62      0.50115  -0.07111   0.13666
O63      0.38750  -0.17040   0.13700
O64      0.35052   0.00665   0.09327
O65      0.49598   1.05694  -0.14027
O66      0.40094   1.09181   0.00279
O67      0.39764   1.16329  -0.13405
O68      0.34137   0.98850  -0.08542
O69      0.49292  -0.06972  -0.15118
O70      0.60137  -0.08533  -0.01014
O71      0.60662  -0.17090  -0.13755
O72      0.64924   0.00820  -0.11874
O73      0.39264  -0.17736  -0.13183
O74      0.61912   1.17912  -0.13712
O75      0.62458  -0.17523   0.14184
O76      0.38350   1.17759   0.13030
O77      0.00923  -0.70321  -0.00041
O78     -0.02909   0.69541  -0.00513
O79      0.50918  -0.19805   0.00876
O80      0.51036   1.20235   0.00110
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     8p     0.3674   0.6633   0.0000
#    2    16r     0.1645   0.5796   0.1071
#    3     8n     0.0000  -0.7329  -0.1147
#
#   Coordination Sequence :
#
# PCOD5000322  V2O5           R =  0.0147   65
#   3
#   8 16  8
#    5  12  19  21  31  38  43  43  55   0
#    5  12  19  26  31  33  41  52  55   0
#    5  10  19  25  30  38  38  52  50   0
#
#_framework_density    8.57
#
