data_PCOD5000489
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000489 R =  0.0145
Probable space group: P 2 2 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a          3.5935
_cell_length_b         19.1082
_cell_length_c         15.8173
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1086.11
_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      0.51849  -0.00091   0.60298
V2      0.58909   0.00143   0.37273
V3      0.51368   0.13202   0.49027
V4      0.52407  -0.14327   0.48693
V5      0.54040  -0.31954   0.49731
V6      0.49547   0.31547   0.50221
V7      0.43740   0.40847   0.30194
V8     -0.46039  -0.40495   0.29857
V9     -0.50591   0.40544  -0.29376
V10      0.48208  -0.40772  -0.29969
V11      0.44571   0.50151   0.11504
V12      0.46847   0.50187  -0.10339
O1      0.61186   0.00324   0.48920
O2      0.51641   0.09512   0.59786
O3      0.52124  -0.09650   0.58872
O4      1.01871  -0.00157   0.62287
O5      0.58923   0.09757   0.38320
O6      0.45378  -0.09092   0.39015
O7      1.08836   0.00952   0.34273
O8      0.50698   0.22210   0.52889
O9      1.01380   0.13463   0.50204
O10      0.53110  -0.22967   0.53859
O11      1.02499  -0.14841   0.49758
O12      1.04021  -0.31139   0.48335
O13      0.53945  -0.38419   0.41139
O14      0.47798  -0.35508   0.60348
O15      0.46710   0.37088   0.40822
O16      0.99508   0.31507   0.50209
O17      0.49680   0.35897   0.60541
O18      0.44079   0.42627   0.18807
O19      0.93790   0.38735   0.29450
O20      0.43736   0.50334   0.32104
O21      0.03921  -0.38715   0.29407
O22     -0.46535  -0.42386   0.18519
O23     -0.00523   0.38485  -0.28419
O24     -0.52020   0.43234  -0.18303
O25     -0.50549   0.49810  -0.32424
O26      0.98191  -0.38579  -0.28859
O27      0.46891  -0.43212  -0.18779
O28      0.45674   0.53423   0.00580
O29      0.94600   0.48848   0.10397
O30      0.96932   0.48316  -0.08855
#
#_symmetry_space_group_name_H-M  P 2 2 2
#_symmetry_Int_Tables_number   16
#
#   Starting Wyckoff positions:
#
#    1     2r     0.5000   0.0000   0.6107
#    2     2p     0.5000   0.1315   0.5000
#    3     2p     0.5000  -0.2931   0.5000
#    4     4u     0.4846   0.3977   0.2908
#    5     2t     0.5000   0.5000   0.1235
#
#   Coordination Sequence :
#
# PCOD5000489 V2O5            R =  0.0145   16
#   5
#   2  2  2  4  2
#    5  10  16  28   0   0   0   0   0   0
#    5  11  19  29   0   0   0   0   0   0
#    5  14  24  34   0   0   0   0   0   0
#    5  12  23  36   0   0   0   0   0   0
#    5  12  22  37   0   0   0   0   0   0
#
#_framework_density   11.05
#
