data_PCOD5001010
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001010 R =  0.0040
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    5
_cell_length_a         16.8336
_cell_length_b         16.8336
_cell_length_c          3.6472
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           895.05
_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      0.33203   0.66696   0.50169
V2      0.21364  -0.20664   0.50604
V3      0.20676   0.42028   0.49691
V4     -0.41911  -0.21309   0.50444
V5     -0.21273  -0.00132   0.50815
V6      0.00195  -0.20970   0.50842
V7      0.21093   0.21247   0.50289
V8     -0.00044   0.20859   0.49878
V9      0.21063   0.00088   0.50920
V10     -0.20674  -0.20743   0.51439
O1      0.28804   0.54342   0.49996
O2      0.24987   0.70771   0.50398
O3      0.33200   0.66667   1.00187
O4      0.45674   0.73930   0.50367
O5      0.09229  -0.23988   0.50696
O6      0.24549  -0.08590   0.50868
O7      0.21355  -0.20681   1.00614
O8      0.24073   0.33283   0.50045
O9      0.08633   0.33026   0.49634
O10      0.20628   0.42016   0.99696
O11     -0.33285  -0.09151   0.50664
O12     -0.32834  -0.24239   0.50914
O13     -0.41918  -0.21336   1.00461
O14     -0.12100   0.11852   0.50312
O15     -0.17651  -0.08711   0.51132
O16     -0.21245  -0.00110   1.00801
O17      0.09010  -0.08853   0.50962
O18     -0.08599  -0.17615   0.51157
O19      0.00165  -0.20990   1.00848
O20      0.08947   0.17805   0.50195
O21      0.23872   0.12060   0.50466
O22      0.21118   0.21256   1.00284
O23     -0.00053   0.20842   0.99897
O24      0.21063   0.00099   1.00903
O25     -0.20673  -0.20766   1.01385
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD5001010 V2O5            R =  0.0040  187
#   3
#   1  3  6
#    5  14  26  44   0   0   0   0   0   0
#    5  12  24  38   0   0   0   0   0   0
#    5  12  21  33   0   0   0   0   0   0
#
#_framework_density   11.17
#
