data_PCOD5001130
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001130 R =  0.0119
Probable space group: P -4 2 C
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a         10.0796
_cell_length_b         10.0796
_cell_length_c          9.3397
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           948.90
_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      0.82390   0.50055   0.25464
V2      0.18413   0.49760   0.25290
V3      0.51127   0.18218   0.75543
V4      0.49989   0.81969   0.75547
V5      0.71426   0.42149  -0.08423
V6     -0.70338  -0.42887  -0.08673
V7      0.43239  -0.70400   0.09210
V8     -0.42286   0.69916   0.09037
V9     -0.69908   0.42077   0.59019
V10      0.70617  -0.42440   0.59376
V11     -0.41741  -0.70670   0.41579
V12      0.42495   0.70457   0.41647
O1      0.82874   0.45091   0.06573
O2      1.00411   0.51236   0.25731
O3      0.70291   0.62850   0.20999
O4      0.82110   0.55454   0.44208
O5      0.69216   0.38149   0.29078
O6      0.30298   0.62868   0.29523
O7      0.18429   0.44419   0.44030
O8      0.31979   0.38287   0.21488
O9      0.18186   0.54569   0.06367
O10      0.37458   0.29426   0.70832
O11      0.50740   0.00061   0.75427
O12      0.65656   0.28206   0.80407
O13      0.55988   0.17838   0.56643
O14      0.45701   0.17943   0.94257
O15      0.45085   0.82045   0.56611
O16      0.62382   0.69230   0.71594
O17      0.55294   0.81776   0.94292
O18      0.37700   0.69073   0.79264
O19      0.64113   0.58480  -0.04633
O20      0.59905   0.35885   0.05265
O21      0.78164   0.49842  -0.24723
O22     -0.63149  -0.59169  -0.04695
O23     -0.58943  -0.36400   0.05029
O24     -0.77442  -0.50732  -0.24760
O25      0.50559  -0.77868   0.25437
O26     -0.49670   0.77109   0.25362
O27     -0.63875   0.58885   0.55271
O28     -0.58230   0.36174   0.45355
O29      0.64465  -0.59134   0.55285
O30      0.58915  -0.36360   0.45785
#
#_symmetry_space_group_name_H-M  P -4 2 C
#_symmetry_Int_Tables_number  112
#
#   Coordination Sequence :
#
# PCOD5001130 V2O5            R =  0.0119  112
#   2
#   4  8
#    5  14  23  38  71  96 121 166 207 254
#    5  12  19  42  65  93 126 148 212 283
#
#_framework_density   12.65
#
