data_PCOD5001231
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001231 R =  0.0143
Probable space group: P 42/M C M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   10
_cell_length_a         16.8431
_cell_length_b         16.8431
_cell_length_c          6.9986
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1985.43
_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      0.39871   0.74610   0.24194
V2      0.59669   0.26039   0.24779
V3      0.23960   0.39681   0.73398
V4      0.73997   0.59622   0.74481
V5      0.59847   0.75118   0.24328
V6      0.40012   0.26048   0.23397
V7      0.75111   0.39729   0.73021
V8      0.24948   0.59746   0.73749
V9      0.59522   0.25855   0.74862
V10      0.40079   0.74134   0.74300
V11      0.73925   0.59898   0.24387
V12      0.25044   0.40532   0.23423
V13      0.39744   0.25823   0.73346
V14      0.59886   0.74802   0.74205
V15      0.24410   0.60402   0.23708
V16      0.74561   0.40568   0.22951
V17      0.56614   0.57546  -0.00422
V18     -0.58675  -0.57430  -0.02278
V19     -0.58104   0.57281   0.48372
V20      0.57819  -0.57134   0.49335
O1      0.49751   0.79233   0.24418
O2      0.38558   0.77050   0.49421
O3      0.30172   0.69667   0.23869
O4      0.44567   0.65263   0.31411
O5      0.41419   0.71592  -0.00635
O6      0.49810   0.21390   0.25472
O7      0.61489   0.23599   0.49780
O8      0.69233   0.31150   0.23710
O9      0.54787   0.35347   0.31788
O10      0.57617   0.28440  -0.00231
O11      0.20120   0.49952   0.73168
O12      0.27317   0.41145   0.48764
O13      0.29934   0.30521   0.74551
O14      0.21701   0.39066   0.98918
O15      0.33283   0.44452   0.80351
O16      0.78988   0.49956   0.74842
O17      0.71416   0.58081   0.49398
O18      0.69294   0.69415   0.73700
O19      0.76647   0.61478   0.99348
O20      0.64662   0.55079   0.82358
O21      0.69212   0.69644   0.24985
O22      0.61143   0.77854   0.49362
O23      0.55200   0.65802   0.16803
O24      0.61213   0.77609  -0.00843
O25      0.30365   0.31051   0.22131
O26      0.40706   0.28931   0.48449
O27      0.39057   0.23033  -0.01491
O28      0.44703   0.35346   0.15764
O29      0.69175   0.30699   0.77394
O30      0.78028   0.39767   0.47631
O31      0.65822   0.44780   0.66609
O32      0.77785   0.38843   0.98441
O33      0.30415   0.69166   0.74119
O34      0.22053   0.61608   0.49051
O35      0.34159   0.54868   0.66209
O36      0.27366   0.58466   0.98960
O37      0.49675   0.21365   0.72507
O38      0.55149   0.35283   0.67283
O39      0.49818   0.78976   0.74022
O40      0.44677   0.64820   0.66485
O41      0.79142   0.50409   0.22605
O42      0.64632   0.55186   0.16854
O43      0.20206   0.50305   0.24352
O44      0.34124   0.45645   0.15972
O45      0.44554   0.35141   0.80190
O46      0.55187   0.65546   0.81780
O47      0.33648   0.55692   0.31341
O48      0.65443   0.45393   0.31396
O49      0.47293   0.51602  -0.00093
O50     -0.50930   0.49094   0.44975
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Coordination Sequence :
#
# PCOD5001231 V2O5            R =  0.0143  132
#   2
#  16  4
#    5  11  19  22  20  20  20   0   0   0
#    5  12  22  18  22  18  22   0   0   0
#
#_framework_density   10.07
#
