data_PCOD5000094
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000094 R =  0.0142
Probable space group: P C
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   4
_cell_length_a          4.9158
_cell_length_b         16.1799
_cell_length_c          8.3758
_cell_angle_alpha     90.000
_cell_angle_beta      93.324
_cell_angle_gamma     90.000
_cell_volume           665.06
_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      0.50166   0.48841   0.03211
V2      0.52441   0.50934   0.53858
V3      0.02344   0.34823   0.50905
V4      0.01592  -0.34930   1.00676
V5     -0.01100   0.34554  -0.06119
V6     -0.02368  -0.35206   0.43446
V7      0.51436  -0.29680   0.71110
V8      0.50417   0.29773   1.21853
O1      0.21992   0.43374  -0.07577
O2      0.71514   0.42186  -0.08635
O3      0.50411   0.40948   0.18909
O4      0.26458   0.57175   0.07399
O5      0.76073   0.56840   0.01384
O6      0.33377   0.41290   0.52014
O7      0.83318   0.44451   0.53902
O8      0.20382   0.55871   0.46506
O9      0.55885   0.59140   0.69029
O10      0.69356   0.57533   0.39677
O11     -0.02762   0.32738   0.72301
O12      0.19966   0.30458   0.33776
O13     -0.29368   0.30763   0.40927
O14      0.25673  -0.31839   0.85719
O15     -0.24103  -0.29135   0.88438
O16     -0.03337  -0.32924   1.21955
O17      0.26829   0.28809   0.04138
O18     -0.23194   0.28901   0.07108
O19      0.23463  -0.29512   0.55753
O20     -0.26699  -0.28796   0.53951
#
#_symmetry_space_group_name_H-M  P C
#_symmetry_Int_Tables_number    7
#
#   Starting Wyckoff positions:
#
#    1     2a     0.4830   0.4881   0.0349
#    2     2a     0.0300   0.3456   0.5172
#    3     2a    -0.0353   0.3630  -0.0770
#    4     2a     0.4674  -0.2675   0.7348
#
#   Coordination Sequence :
#
# PCOD5000094  V2O5           R =  0.0142    7
#   4
#   2  2  2  2
#    5  13  24  37  39  54  67   0   0   0
#    5  16  22  36  46  48  66   0   0   0
#    5  12  28  34  42  56  62   0   0   0
#    5  13  28  33  43  56  61   0   0   0
#
#_framework_density   12.03
#
