data_PCOD5000067
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000067 R =  0.0136
Probable space group: P M
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_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   5
_cell_length_a          3.6194
_cell_length_b         16.8526
_cell_length_c         17.1391
_cell_angle_alpha     90.000
_cell_angle_beta     107.045
_cell_angle_gamma     90.000
_cell_volume           999.51
_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      0.14112   0.49785   0.43855
V2      0.15166   0.49925   0.65208
V3     -0.23613   0.38823   0.28050
V4     -0.23208  -0.39387   0.27976
V5     -0.27649   0.20761   0.38808
V6     -0.27575  -0.21322   0.38689
V7      0.02124  -0.09904   0.56921
V8      0.02209   0.09575   0.57130
V9      0.04205   0.69276   0.57953
V10      0.04596  -0.69564   0.57942
O1      0.15919   0.50082   0.54578
O2      0.06068   0.40104   0.38705
O3      0.61508   0.49750   0.42012
O4      0.06076   0.59399   0.38669
O5      0.14203   0.60769   0.64941
O6      0.68285   0.49885   0.67499
O7      0.14035   0.39081   0.64703
O8     -0.30030   0.28574   0.31188
O9      0.23030   0.39295   0.25616
O10     -0.24623   0.49722   0.27195
O11     -0.29884  -0.29138   0.31096
O12      0.23432  -0.39816   0.25629
O13     -0.14948   0.12844   0.46520
O14      0.21607   0.19184   0.38302
O15     -0.10006   0.27951   0.47055
O16     -0.14970  -0.13337   0.46330
O17      0.21730  -0.19702   0.38169
O18     -0.10327  -0.28437   0.47023
O19      0.08908  -0.00206   0.61943
O20      0.52028  -0.09942   0.56923
O21      0.07217  -0.20172   0.60443
O22      0.52325   0.09567   0.57200
O23      0.07491   0.19897   0.60511
O24      0.54188   0.69254   0.57948
O25      0.54524  -0.69536   0.57920
#
#_symmetry_space_group_name_H-M  P M
#_symmetry_Int_Tables_number    6
#
#   Starting Wyckoff positions:
#
#    1     1b     0.1971   0.5000   0.4328
#    2     1b     0.1500   0.5000   0.6568
#    3     2c    -0.2230   0.3875   0.2811
#    4     2c    -0.3471   0.1880   0.3791
#    5     2c     0.0401  -0.0965   0.5724
#    6     2c     0.1006   0.7078   0.5954
#
#   Coordination Sequence :
#
# PCOD5000067  V2O5           R =  0.0136    6
#   6
#   1  1  2  2  2  2
#    5  12  18  22   0   0   0   0   0   0
#    5  14  22  28   0   0   0   0   0   0
#    5  12  19  25   0   0   0   0   0   0
#    5  12  20  27   0   0   0   0   0   0
#    5  12  21  31   0   0   0   0   0   0
#    5  12  21  29   0   0   0   0   0   0
#
#_framework_density   10.00
#
