data_PCOD5000068
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000068 R =  0.0139
Probable space group: P M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   4
_cell_length_a         13.7626
_cell_length_b          3.5541
_cell_length_c         14.7795
_cell_angle_alpha     90.000
_cell_angle_beta     113.646
_cell_angle_gamma     90.000
_cell_volume           662.21
_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     -0.00738   0.52035   0.20613
V2     -0.16883   0.47367  -0.04839
V3      0.21494   0.47589   0.14878
V4     -0.25067   0.48688   0.24260
V5     -0.27384   0.49061   0.47406
V6      0.49511   0.46987   0.25445
V7     -0.21712   0.48940  -0.29102
V8      0.04978   0.47938  -0.10149
O1     -0.12015   0.54887   0.08530
O2      0.07801   0.49491   0.13860
O3     -0.11491   0.50192   0.24717
O4      0.02269   1.01951   0.24063
O5     -0.25040   0.48216  -0.18252
O6     -0.02733   0.47957  -0.02566
O7     -0.16623   0.97508  -0.06404
O8      0.35495   0.47256   0.23563
O9      0.16874   0.47611   0.01393
O10      0.21702   0.97612   0.18008
O11     -0.22915   0.48880   0.37348
O12     -0.39301   0.47650   0.21672
O13     -0.26114   0.98732   0.21003
O14     -0.41205   0.46965   0.38456
O15     -0.23636   0.98961   0.49749
O16     -0.31275   0.48931   0.57880
O17      0.47793   0.97086   0.22141
O18     -0.07542   0.48404  -0.21029
O19     -0.19976   0.98777  -0.31210
O20      0.06847   0.97929  -0.12001
#
#_symmetry_space_group_name_H-M  P M
#_symmetry_Int_Tables_number    6
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0007   0.5000   0.2135
#    2     1b    -0.1747   0.5000  -0.0426
#    3     1b     0.2292   0.5000   0.1408
#    4     1b    -0.2548   0.5000   0.2397
#    5     1b    -0.2586   0.5000   0.4642
#    6     1b     0.4962   0.5000   0.2543
#    7     1b    -0.2217   0.5000  -0.2904
#    8     1b     0.0322   0.5000  -0.0995
#
#   Coordination Sequence :
#
# PCOD5000068  V2O5           R =  0.0139    6
#   5
#   2  2  2  1  1
#    5  13  23  36   0   0   0   0   0   0
#    5  11  19  30   0   0   0   0   0   0
#    5  12  23  38   0   0   0   0   0   0
#    5  12  22  36   0   0   0   0   0   0
#    5  12  20  32   0   0   0   0   0   0
#
#_framework_density   12.08
#
