data_PCOD5000799
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000799 R =  0.0059
Probable space group: P M -3 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         12.1171
_cell_length_b         12.1171
_cell_length_c         12.1171
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1779.06
_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      0.35216   0.34916   0.14923
V2      0.64913   0.64667   0.14769
V3      0.64871   0.34951   0.85387
V4      0.35192   0.64671   0.85370
V5      0.14897   0.34931   0.35326
V6      0.14882   0.64725   0.65002
V7      0.85082   0.64452   0.35121
V8      0.85190   0.34743   0.64934
V9      0.35325   0.14456   0.35380
V10      0.64908   0.14502   0.64933
V11      0.35273   0.85042   0.64930
V12      0.64908   0.85215   0.35220
V13      0.35114   0.34850   0.85476
V14      0.64983   0.64751   0.85264
V15      0.35071   0.64701   0.14873
V16      0.64878   0.34967   0.14771
V17      0.35133   0.14448   0.65030
V18      0.64934   0.14368   0.35409
V19      0.65063   0.85222   0.64662
V20      0.35157   0.85171   0.35295
V21      0.14807   0.34837   0.65129
V22      0.14657   0.64817   0.35141
V23      0.85329   0.34630   0.35076
V24      0.85228   0.64621   0.64902
O1      0.21879   0.36244   0.21967
O2      0.37424   0.21989   0.22450
O3      0.34722   0.49813   0.12380
O4      0.50040   0.35404   0.12090
O5      0.32797   0.32462   0.00194
O6      0.78280   0.63267   0.21684
O7      0.62924   0.77636   0.22282
O8      0.49982   0.64263   0.12476
O9      0.65355   0.49835   0.12064
O10      0.67034   0.67200   0.00034
O11      0.78183   0.36199   0.78266
O12      0.62981   0.21912   0.77966
O13      0.49991   0.35162   0.88007
O14      0.65282   0.49842   0.87869
O15      0.67296   0.32461   1.00074
O16      0.21836   0.63361   0.78383
O17      0.37138   0.77796   0.78077
O18      0.34870   0.49777   0.87901
O19      0.50095   0.64376   0.87715
O20      0.33021   0.67032   1.00106
O21      0.22138   0.21733   0.36933
O22      0.12424   0.34929   0.50214
O23      0.12527   0.49844   0.35166
O24      0.00150   0.32608   0.33069
O25      0.21941   0.78016   0.63474
O26      0.12721   0.49783   0.65105
O27      0.12482   0.64729   0.50091
O28      0.00044   0.66655   0.67078
O29      0.77894   0.77631   0.36951
O30      0.87610   0.49577   0.34943
O31      0.87614   0.64266   0.50000
O32      0.99866   0.66808   0.32974
O33      0.78266   0.21387   0.63379
O34      0.87587   0.34800   0.50023
O35      0.87430   0.49684   0.65091
O36      0.99993   0.32810   0.67245
O37      0.34810   0.11568   0.50210
O38      0.50117   0.11544   0.35729
O39      0.32728  -0.00172   0.32640
O40      0.50037   0.12001   0.64642
O41      0.65477   0.11276   0.50188
O42      0.67115  -0.00159   0.67855
O43      0.50150   0.87565   0.64475
O44      0.34791   0.87940   0.50132
O45      0.33058   0.99740   0.67642
O46      0.65429   0.88557   0.49947
O47      0.50035   0.87837   0.35493
O48      0.67296   0.99827   0.32175
O49      0.37044   0.21793   0.78106
O50      0.21735   0.36204   0.78511
O51      0.63015   0.77600   0.77579
O52      0.78355   0.63357   0.78308
O53      0.37033   0.77770   0.22234
O54      0.21719   0.63334   0.21854
O55      0.62655   0.22249   0.22679
O56      0.78202   0.36211   0.21815
O57      0.21861   0.21553   0.63495
O58      0.78289   0.21365   0.36753
O59      0.78164   0.77865   0.63035
O60      0.21893   0.78021   0.36750
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD5000799 V2O5            R =  0.0059  221
#   1
#  24
#    5  13  26  46  73 104 140 187 240 292
#
#_framework_density   13.49
#
