data_PCOD5001213
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001213 R =  0.0138
Probable space group: P 4/N M M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    8
_cell_length_a          8.4723
_cell_length_b          8.4723
_cell_length_c         18.3625
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1318.05
_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      0.25986   0.95968   0.72674
V2      0.26480   0.54392   0.72613
V3      0.55322   0.24849   0.72788
V4      0.96610   0.25734   0.72906
V5      0.74897   0.45393   0.27546
V6      0.75108   0.03911   0.27274
V7      0.45903   0.75091   0.27361
V8      0.04581   0.74654   0.27090
V9     -0.03499  -0.03345   0.59238
V10      0.55198   0.55145   0.59741
V11      0.54430  -0.05357   0.59413
V12     -0.03278   0.54222   0.59287
V13      0.05174   0.45130  -0.59140
V14      0.45133   0.03452  -0.59379
V15      0.45707   0.45464  -0.58832
V16      0.05784   0.03083  -0.59757
O1      0.20303   0.75120   0.73830
O2      0.40860   1.10134   0.75952
O3      0.15658   0.96636   0.63881
O4      0.42397   0.87972   0.67166
O5      0.10951   1.10431   0.75603
O6      0.40981   0.39737   0.75855
O7      0.43209   0.62391   0.67376
O8      0.15953   0.54008   0.63871
O9      0.11329   0.40432   0.75854
O10      0.75907   0.24185   0.75950
O11      0.61707   0.39695   0.66064
O12      0.60252   0.10756   0.65546
O13      0.90717   0.12271   0.65538
O14      0.89787   0.41430   0.66707
O15      0.75293   0.24753   0.24400
O16      0.60222   0.60001   0.24480
O17      0.90256   0.59291   0.24435
O18      0.59922   0.39243   0.34201
O19      0.89264   0.39635   0.34581
O20      0.60012  -0.10061   0.23997
O21      0.60776   0.09656   0.34332
O22      0.89687   0.09256   0.34225
O23      0.89578  -0.10884   0.24185
O24      0.25382   0.70291   0.24939
O25      0.43568   0.63487   0.35730
O26      0.38149   0.91475   0.32897
O27      0.06992   0.63344   0.35552
O28      0.12546   0.91246   0.32477
O29     -0.24414  -0.07748   0.57760
O30     -0.00283  -0.24507   0.58176
O31     -0.01995   0.00346   0.49461
O32      0.75907   0.57570   0.57099
O33      0.51719   0.74646   0.55715
O34      0.51566   0.46358   0.50762
O35      0.52490   0.01740   0.50004
O36     -0.01294   0.44627   0.50385
O37      0.25289   0.48938  -0.55883
O38      0.09370   0.24044  -0.58076
O39      0.41471   0.24419  -0.57581
O40      0.25310  -0.00450  -0.55700
#
#_symmetry_space_group_name_H-M  P 4/N M M
#_symmetry_Int_Tables_number  129
#
#   Coordination Sequence :
#
# PCOD5001213 V2O5            R =  0.0138  129
#   2
#   8  8
#    5  13  26  39  51  62  73  85  96 107
#    5  15  27  36  47  61  74  84  94 106
#
#_framework_density   12.14
#
