data_PCOD5000884
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000884 R =  0.0132
Probable space group: P 31 2 1
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a         15.6429
_cell_length_b         15.6429
_cell_length_c          5.0924
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1079.17
_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      0.53544   0.26820   0.78337
V2      0.71599   0.25335   0.08778
V3      0.74158   0.45197   0.46482
V4      0.28122   0.53660   0.27742
V5      0.26384   0.71539  -0.06389
V6      0.46414   0.73640   0.58021
V7      0.50709   0.41210   0.29057
V8     -0.41121   0.09278   0.57659
V9     -0.08830  -0.50645  -0.04310
V10      0.41885   0.50694  -0.21712
V11      0.08928  -0.41736  -0.57418
V12     -0.50165  -0.09066   0.06877
O1      0.65503   0.37897   0.72932
O2      0.48854   0.31306   0.51822
O3      0.56540   0.19640   0.55891
O4      0.59032   0.23257   1.05176
O5      0.50392   0.33495   1.01975
O6      0.72855   0.33332   0.36717
O7      0.68935   0.16076   0.34138
O8      0.83146   0.35995  -0.01900
O9      0.67759   0.15423  -0.15701
O10      0.64029   0.46583   0.33200
O11      0.84613   0.50892   0.23504
O12      0.82942   0.50966   0.73433
O13      0.25628   0.59654  -0.00031
O14      0.40263   0.64847   0.30976
O15      0.32235   0.48172   0.02596
O16      0.32963   0.48400   0.52050
O17      0.16756   0.52706   0.41149
O18      0.16745   0.66507  -0.31428
O19      0.34523   0.72415  -0.33642
O20      0.36432   0.83716   0.03499
O21      0.16331   0.67446   0.17864
O22      0.44665   0.63548   0.79276
O23      0.49193   0.83635   0.35374
O24      0.51408   0.82487   0.85263
O25      0.48382   0.48594   0.05190
O26      0.49616   0.48388   0.55650
O27     -0.46875   0.01167   0.29520
O28     -0.48890  -0.01116   0.79264
O29     -0.00488  -0.47782  -0.32293
O30      0.00553  -0.50247   0.17778
#
#_symmetry_space_group_name_H-M  P 31 2 1
#_symmetry_Int_Tables_number  152
#
#   Coordination Sequence :
#
# PCOD5000884 V2O5            R =  0.0132  152
#   2
#   6  6
#    5  12  22  41  53  81 131   0   0   0
#    5  14  24  36  63  84 113   0   0   0
#
#_framework_density   11.12
#
