data_PCOD5000794
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000794 R =  0.0075
Probable space group: P -4 3 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a          9.8280
_cell_length_b          9.8280
_cell_length_c          9.8280
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           949.27
_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      0.37938   0.38090   0.86772
V2      0.62543   0.62905   0.88080
V3      0.62186   0.36719   0.11823
V4      0.37586   0.61801   0.12870
V5      0.86350   0.38087   0.38485
V6      0.87750   0.63018   0.63388
V7      0.11782   0.62463   0.37355
V8      0.12337   0.37671   0.62429
V9      0.37386   0.86947   0.38149
V10      0.62387   0.87494   0.62785
V11      0.37587   0.12402   0.62454
V12      0.62529   0.11900   0.37437
O1      0.50681   0.50398   0.81046
O2      0.21228   0.39018   0.78731
O3      0.43473   0.25562   0.74194
O4      0.49879   0.31127   0.99143
O5      0.31884   0.49759   0.99884
O6      0.75677   0.57233   0.76271
O7      0.56570   0.75499   0.75760
O8      0.68300   0.49775   0.99962
O9      0.49689   0.68336   1.00282
O10      0.50428   0.49517   0.18458
O11      0.76058   0.41270   0.23192
O12      0.59913   0.20829   0.21289
O13      0.21117   0.59934   0.21379
O14      0.39956   0.77760   0.22160
O15      0.81174   0.50077   0.51780
O16      0.78530   0.21209   0.39460
O17      0.98919   0.50167   0.31946
O18      0.99489   0.31879   0.50240
O19      0.74969   0.75015   0.57145
O20      0.99507   0.68546   0.50053
O21      1.00160   0.50259   0.68908
O22      0.18058   0.50312   0.49995
O23      0.20758   0.78657   0.39435
O24      0.21717   0.21788   0.59731
O25      0.49894   0.81038   0.50647
O26      0.31493   0.99597   0.50424
O27      0.49808   0.99414   0.31988
O28      0.50156   1.00191   0.68804
O29      0.68525   0.99505   0.49986
O30      0.50224   0.18114   0.49982
#
#_symmetry_space_group_name_H-M  P -4 3 M
#_symmetry_Int_Tables_number  215
#
#   Coordination Sequence :
#
# PCOD5000794 V2O5            R =  0.0075  215
#   1
#  12
#    5  12  28  50  89 124 179 236 309 344
#
#_framework_density   12.64
#
