data_PCOD5000911
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000911 R =  0.0099
Probable space group: P 3 C 1
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a         15.3616
_cell_length_b         15.3616
_cell_length_c          5.1562
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1053.75
_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      0.53307   0.68422   0.08158
V2      0.30497   0.84569   0.09494
V3      0.15079   0.46342   0.09008
V4      0.30698   0.45698   0.58292
V5      0.14550   0.68636   0.59829
V6      0.52857   0.84230   0.57987
V7      0.56524   0.99902   0.08305
V8     -1.00780  -0.43502   0.09462
V9      0.42742  -0.57649   0.07711
V10     -1.00508  -0.57483   0.59245
V11      0.42381   0.99818   0.58253
V12      0.56851  -0.43698   0.58137
O1      0.49832   0.74649   0.33026
O2      0.44103   0.54912   0.07337
O3      0.60291   0.65898   0.33064
O4      0.50062   0.74741  -0.16914
O5      0.60376   0.65881  -0.16605
O6      0.24319   0.75243   0.35294
O7      0.43934   0.88754   0.09162
O8      0.32750   0.94319   0.33192
O9      0.24071   0.74740  -0.14745
O10      0.32866   0.93730  -0.16331
O11      0.24722   0.49711   0.33985
O12      0.24602   0.48958  -0.15930
O13      0.10547   0.55346   0.09224
O14      0.05632   0.39126   0.33928
O15      0.05546   0.39015  -0.15553
O16      0.33091   0.38868   0.32696
O17      0.44235   0.54789   0.58809
O18      0.33163   0.38417   0.82421
O19      0.05142   0.66120   0.34609
O20      0.10531   0.55189   0.59260
O21      0.04928   0.66108   0.84283
O22      0.60103   0.93836   0.33385
O23      0.43697   0.88585   0.57605
O24      0.59857   0.93750   0.82911
O25      0.52166   1.05319   0.33310
O26      0.52105   1.05205  -0.16775
O27     -1.06083  -0.53284   0.34378
O28     -1.06006  -0.53258  -0.15638
O29      0.52389  -0.53388   0.32964
O30      0.52582  -0.53472  -0.16963
#
#_symmetry_space_group_name_H-M  P 3 C 1
#_symmetry_Int_Tables_number  158
#
#   Coordination Sequence :
#
# PCOD5000911 V2O5            R =  0.0099  158
#   2
#   6  6
#    5  11  14  21  14  12  12   0   0   0
#    5   9  18  19  14  12  12   0   0   0
#
#_framework_density   11.39
#
