data_PCOD5001042
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001042 R =  0.0045
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    8
_cell_length_a         20.1141
_cell_length_b         20.1141
_cell_length_c          3.6472
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1277.91
_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      0.00525   0.00178   0.49077
V2     -0.17362  -0.00209   0.48291
V3      0.00623  -0.17336   0.48971
V4      0.18633   0.17223   0.50184
V5      0.38734   0.29302   0.49902
V6     -0.27498   0.09951   0.48825
V7     -0.10104  -0.37563   0.50137
V8      0.26673   0.37422   0.50536
V9      0.10005  -0.28118   0.50507
V10     -0.37614  -0.10377   0.49937
V11      0.26456   0.55174   0.50066
V12     -0.54888  -0.28468   0.50193
V13      0.28955  -0.26101   0.49970
V14      0.55265   0.26405   0.49741
V15     -0.28565  -0.54982   0.49751
V16     -0.26157   0.28718   0.49306
O1     -0.09556  -0.02366   0.48698
O2      0.03228  -0.07240   0.49087
O3      0.08416   0.10098   0.49540
O4      0.00524   0.00162   0.99062
O5     -0.20124   0.07161   0.48562
O6     -0.27492  -0.07668   0.49114
O7     -0.17373  -0.00215   0.98352
O8     -0.07030  -0.27357   0.49575
O9      0.07759  -0.20399   0.49715
O10      0.00626  -0.17345   0.99034
O11      0.29001   0.21054   0.50105
O12      0.20249   0.27011   0.50381
O13      0.18639   0.17211   1.00135
O14      0.34843   0.35793   0.50329
O15      0.46976   0.27814   0.49808
O16      0.38721   0.29288   0.99897
O17     -0.34855  -0.00220   0.49362
O18     -0.27627   0.18979   0.49088
O19     -0.27490   0.09968   0.98868
O20     -0.00149  -0.35365   0.50254
O21     -0.18716  -0.46998   0.49925
O22     -0.10106  -0.37573   1.00121
O23      0.24609   0.45301   0.50259
O24      0.26664   0.37397   1.00527
O25      0.19217  -0.27737   0.50246
O26      0.10003  -0.28117   1.00476
O27     -0.44917  -0.20576   0.49935
O28     -0.37635  -0.10379   0.99904
O29      0.25100   0.63515   0.49930
O30      0.26455   0.55181   1.00074
O31      0.36821   0.61804   0.50081
O32     -0.61315  -0.24511   0.50101
O33     -0.54877  -0.28475   1.00185
O34      0.28965  -0.26106   0.99966
O35      0.63461   0.24833   0.49477
O36      0.55265   0.26406   0.99748
O37      0.61694   0.36789   0.49793
O38     -0.24808  -0.61596   0.49520
O39     -0.28569  -0.54985   0.99751
O40     -0.26151   0.28719   0.99302
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD5001042 V2O5            R =  0.0045  189
#   4
#   1  3  6  6
#    5  14  26  44   0   0   0   0   0   0
#    5  12  24  40   0   0   0   0   0   0
#    5  12  22  38   0   0   0   0   0   0
#    5  12  22  36   0   0   0   0   0   0
#
#_framework_density   12.52
#
