data_PCOD5001280
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001280 R =  0.0044
Probable space group: P 4 21 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    8
_cell_length_a         18.8711
_cell_length_b         18.8711
_cell_length_c          3.6472
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1298.83
_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      0.77339   0.76657   0.50592
V2      0.22696   0.23458   0.49896
V3      0.73090   0.26908   0.49919
V4      0.27081   0.72829   0.49612
V5      0.63160   0.63548   0.50172
V6     -0.63839  -0.63769   0.50036
V7     -0.13861   1.13246   0.50021
V8      1.13775  -0.13544   0.49865
V9      0.45057   0.67758  -0.50103
V10     -0.44983  -0.68112  -0.50521
V11     -0.18506   0.94929  -0.48778
V12      1.18197   0.05264  -0.50231
V13      0.04730   1.18315   0.49111
V14      0.95183  -0.17777   0.50017
V15      0.68397   0.45022   0.50671
V16     -0.68353  -0.45340   0.50080
O1      0.70456   0.69873   0.50439
O2      0.87012   0.77044   0.50321
O3      0.77334   0.76679   1.00597
O4      0.77009   0.86335   0.51028
O5      0.13020   0.23318   0.49481
O6      0.22686   0.23465   0.99888
O7      0.27518   0.31863   0.49918
O8      0.22823   0.13777   0.49815
O9      0.73169   0.36585   0.50261
O10      0.73101   0.26913   0.99912
O11      0.78101   0.18631   0.49958
O12      0.63409   0.27044   0.49637
O13      0.27094   0.72836   0.99653
O14      0.36752   0.72714   0.49707
O15      0.26965   0.63148   0.49865
O16      0.21590   0.80772   0.49748
O17      0.66656   0.54534   0.50538
O18      0.63138   0.63562   1.00194
O19      0.54726   0.68283   0.50065
O20     -0.68033  -0.55029   0.49949
O21     -0.63848  -0.63766   1.00013
O22     -0.54463  -0.66183   0.49863
O23     -0.04793   1.16598   0.49608
O24     -0.13871   1.13226   1.00038
O25     -0.14127   1.03561   0.50701
O26      1.04851  -0.17260   0.49983
O27      1.13762  -0.13525   0.99847
O28      1.16511  -0.04265   0.49714
O29      0.45062   0.67751  -0.00078
O30      0.40069   0.59459  -0.49958
O31     -0.44979  -0.68123  -0.00460
O32     -0.39993  -0.59814  -0.49847
O33     -0.18520   0.94945   0.01145
O34     -0.09937   0.90428  -0.49440
O35      1.18204   0.05261  -0.00242
O36      1.09769   0.10042  -0.50448
O37      0.04735   1.18307   0.99174
O38      0.95164  -0.17792   1.00037
O39      0.68386   0.45008   1.00619
O40     -0.68315  -0.45345   1.00107
#
#_symmetry_space_group_name_H-M  P 4 21 2
#_symmetry_Int_Tables_number   90
#
#   Coordination Sequence :
#
# PCOD5001280 V2O5            R =  0.0044   90
#   3
#   4  4  8
#    5  12  24  40   0   0   0   0   0   0
#    5  14  25  39   0   0   0   0   0   0
#    5  12  23  39   0   0   0   0   0   0
#
#_framework_density   12.32
#
