data_PCOD5000014
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000014 R =  0.0140
Probable space group: C 2/M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   6
_cell_length_a          6.9408
_cell_length_b         12.0371
_cell_length_c         14.4121
_cell_angle_alpha     90.000
_cell_angle_beta      96.789
_cell_angle_gamma     90.000
_cell_volume          1195.64
_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      0.59986   0.73548   0.61900
V2      0.40317   0.73907   0.37899
V3      0.40493   0.26188   0.38068
V4      0.58892   0.25977   0.62852
V5      0.08971   0.22580   0.62990
V6      0.90543   0.23152   0.38388
V7      0.90581   0.75557   0.38243
V8      0.10184   0.74860   0.62208
V9      0.61756  -0.00855   0.40592
V10     -0.62065  -0.01172  -0.38563
V11      1.10890   0.50138   0.39313
V12     -0.12163   0.49657  -0.39524
O1      0.49072   0.77040   0.50070
O2      0.35373   0.69854   0.64308
O3      0.85200   0.78364   0.64225
O4      0.69416   0.60516   0.57629
O5      0.53936   0.87445   0.65986
O6      0.65513   0.70404   0.36297
O7      0.15422   0.79371   0.36298
O8      0.30172   0.60599   0.41160
O9      0.47499   0.87863   0.34397
O10      0.49321   0.26942   0.50511
O11      0.65355   0.27679   0.35193
O12      0.45868   0.11291   0.38370
O13      0.15311   0.21449   0.35322
O14      0.31054   0.40343   0.38680
O15      0.34138   0.27302   0.66031
O16      0.84177   0.21556   0.66069
O17      0.53792   0.11052   0.62591
O18      0.67793   0.40280   0.62362
O19     -0.00133   0.20751   0.50644
O20      0.03665   0.37404   0.61483
O21      0.17994   0.08260   0.63288
O22      0.81233   0.08818   0.38243
O23      0.95208   0.38035   0.36561
O24      0.96427   0.61735   0.33818
O25      1.00488   0.71635   0.50116
O26      0.80859   0.88485   0.42639
O27      0.03677   0.60816   0.65671
O28      0.19627   0.88074   0.58200
O29      0.46765  -0.03406   0.50101
O30      0.97014   0.52276   0.49279
#
#_symmetry_space_group_name_H-M  C 2/M
#_symmetry_Int_Tables_number   12
#
#   Starting Wyckoff positions:
#
#    1     8j     0.5569   0.6881   0.6405
#    2     4i     0.5481   0.0000   0.3988
#
#   Coordination Sequence :
#
# PCOD5000014  V2O5           R =  0.0140   12
#   2
#   8  4
#    5  13  25  32  43  50  61   0   0   0
#    5  14  23  35  39  55  55   0   0   0
#
#_framework_density   10.04
#
