data_PCOD5001034
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001034 R =  0.0136
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a         11.4071
_cell_length_b         11.4071
_cell_length_c         16.7361
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1885.99
_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      0.53084   0.70264  -0.00540
V2      0.30266   0.82259   0.00620
V3      0.18314   0.48035  -0.00841
V4      0.71420   0.52514  -0.00054
V5      0.84033   0.30605  -0.00554
V6      0.48682   0.17697   0.00241
V7      0.17876   0.00820   0.10360
V8     -0.00431   0.17191   0.09716
V9     -0.17540  -0.17859   0.09745
V10      0.18577   0.00323  -0.10332
V11      0.00915   0.17517  -0.10886
V12     -0.16487  -0.17412  -0.10831
O1      0.43642   0.78324   0.03135
O2      0.36508   0.55100  -0.02492
O3      0.58919   0.58073   0.00765
O4      0.66100   0.80713   0.06867
O5      0.66230   0.78395  -0.08262
O6      0.21705   0.65134  -0.03569
O7      0.43972   0.99866   0.00647
O8      0.21810   0.87470   0.07992
O9      0.22384   0.87150  -0.07302
O10      0.11472   0.34736   0.06850
O11      0.14335   0.34527  -0.08134
O12      0.01025   0.44493  -0.02775
O13      0.81220   0.44388   0.02724
O14      0.56692   0.35821   0.02333
O15      0.81400   0.65829   0.07267
O16      0.79520   0.65478  -0.07911
O17      0.65730   0.20189  -0.01586
O18      0.85225   0.19379   0.06859
O19      0.87441   0.21224  -0.08266
O20      0.35216   0.13736   0.07604
O21      0.35784   0.13294  -0.07548
O22      0.13431   0.14014   0.12098
O23      0.00257  -0.12199   0.12399
O24      0.13066   0.00550  -0.00103
O25     -0.12621  -0.00319   0.12370
O26      0.00212   0.11992  -0.00534
O27     -0.11681  -0.12121  -0.00457
O28      0.14120   0.13199  -0.12905
O29      0.01171  -0.12800  -0.12706
O30     -0.12000   0.00035  -0.13250
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD5001034 V2O5            R =  0.0136  189
#   2
#   6  6
#    5  12  19  22  30  38  39  52  51   0
#    5  10  18  28  28  36  42  48  50   0
#
#_framework_density    6.36
#
