data_PCOD5000657
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000657 R =  0.0144
Probable space group: A M M 2
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_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a          7.0623
_cell_length_b         17.1513
_cell_length_c         15.8431
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1919.03
_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      0.23807   0.36631   0.58819
V2      0.77164   0.64166   0.58465
V3      0.25819   0.64245   0.58073
V4      0.74806   0.36774   0.58990
V5      0.24563   0.86236   0.08839
V6      0.76360   0.13635   0.08750
V7      0.25468   0.13969   0.08576
V8      0.75604   0.86946   0.09142
V9     -0.00414   0.39994   0.76557
V10      0.01928  -0.39385   0.75656
V11      0.01712   0.89937   1.26695
V12      0.01333   0.10564   1.26153
V13     -0.23753  -0.23104   0.75703
V14      0.22777   0.23036   0.75188
V15     -0.25804   0.23298   0.75896
V16      0.25422  -0.22826   0.75542
V17     -0.24340   0.26896   1.25566
V18      0.25464   0.73187   1.26013
V19     -0.23602   0.73436   1.25886
V20      0.24757   0.27282   1.25425
V21      0.00038  -0.10603   0.89879
V22      0.00651   0.10747   0.89991
V23     -0.00386   0.39164   1.40133
V24      0.00280   0.60439   1.39713
O1      0.49326   0.37768   0.56752
O2      0.17463   0.42080   0.68392
O3      0.29078   0.28112   0.65384
O4     -0.00756   0.32981   0.58951
O5      0.17951   0.40355   0.48294
O6      0.51640   0.62673   0.57273
O7      1.01382   0.68073   0.58368
O8      0.83913   0.58278   0.67637
O9      0.70805   0.72124   0.65669
O10      0.81654   0.60220   0.47892
O11      0.19315   0.58322   0.67341
O12      0.31236   0.72188   0.65576
O13      0.16851   0.59185   0.48545
O14      0.81973   0.42403   0.68353
O15      0.68886   0.28622   0.66038
O16      0.81047   0.40063   0.48290
O17      0.49823   0.88877   0.09443
O18     -0.00168   0.82775   0.09196
O19      0.19356   0.91962   0.18370
O20      0.30637   0.78145   0.15987
O21      0.17527   0.89975  -0.01614
O22      0.50877   0.12619   0.06441
O23      1.00794   0.17463   0.08864
O24      0.83604   0.07965   0.18087
O25      0.69959   0.21714   0.15764
O26      0.82466   0.09847  -0.01749
O27      0.19294   0.08290   0.18062
O28      0.31025   0.22150   0.15649
O29      0.19184   0.10096  -0.01882
O30      0.84235   0.92360   0.18468
O31      0.70255   0.78674   0.16179
O32      0.81980   0.90002  -0.01690
O33      0.16608   0.32451   0.79939
O34     -0.18207   0.32792   0.80147
O35      0.01018   0.50450   0.79096
O36     -0.16052  -0.32613   0.79862
O37      0.19442  -0.32446   0.79840
O38      0.19086   0.82715   1.30479
O39     -0.16144   0.82838   1.30344
O40      0.02219   1.00327   1.29429
O41     -0.16800   0.17473   1.29969
O42      0.18592   0.17779   1.30001
O43      0.00772  -0.22040   0.71843
O44     -0.18006  -0.15574   0.83511
O45     -0.49187  -0.21375   0.77411
O46     -0.01729   0.22183   0.71524
O47      0.18317   0.15511   0.83152
O48      0.48281   0.22235   0.76812
O49     -0.17022   0.16357   0.83968
O50      0.18425  -0.15782   0.83734
O51      0.00145   0.27920   1.21663
O52     -0.18132   0.34026   1.33725
O53     -0.49772   0.28595   1.27393
O54      0.00977   0.72451   1.22076
O55      0.18760   0.66021   1.34101
O56      0.50982   0.71704   1.27681
O57     -0.17468   0.65473   1.33163
O58      0.17969   0.34234   1.33741
O59      0.00445   0.00066   0.89150
O60     -0.01158   0.49780   1.38837
#
#_symmetry_space_group_name_H-M  A M M 2
#_symmetry_Int_Tables_number   38
#
#   Starting Wyckoff positions:
#
#    1     8f     0.2317   0.3778   0.5828
#    2     4d     0.0000   0.3945   0.7668
#    3     8f    -0.2575  -0.2298   0.7637
#    4     4d     0.0000  -0.0978   0.8914
#
#   Coordination Sequence :
#
# PCOD5000657 V2O5            R =  0.0144   38
#   4
#   8  4  8  4
#    5  11  24  42  64  97 138 175   0   0
#    5  10  21  39  67  95 128 173   0   0
#    5  11  26  45  61  94 144 184   0   0
#    5  14  27  41  71 107 138 175   0   0
#
#_framework_density   12.51
#
