data_PCOD5000947
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000947 R =  0.0135
Probable space group: P 61
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a         13.2059
_cell_length_b         13.2059
_cell_length_c          6.7987
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1026.82
_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      0.55042   0.23861   0.26599
V2      0.78326   0.30713   0.59630
V3      0.69760   0.45856   0.92619
V4      0.46523   0.77172   0.76760
V5      0.23063   0.70052   0.09368
V6      0.31075   0.54672   0.42928
V7      0.46378  -0.01688   0.03881
V8      0.03158   0.49761   0.37161
V9     -0.47989  -0.45883  -0.30294
V10     -0.45756   0.03305   0.54543
V11     -0.01933  -0.48458  -0.12999
V12      0.48305   0.45353   0.19775
O1      0.69388   0.29366   0.38113
O2      0.46439   0.11984   0.09298
O3      0.45974   0.30520   0.22313
O4      0.49022   0.13262   0.46809
O5      0.63961   0.31827   0.05264
O6      0.71189   0.37977   0.71472
O7      0.90609   0.35315   0.42494
O8      0.66663   0.16011   0.66290
O9      0.89321   0.36269   0.79405
O10      0.63548   0.50252   1.12887
O11      0.65412   0.53918   0.76104
O12      0.84914   0.50304   0.98525
O13      0.38149   0.68922   0.55073
O14      0.31948   0.70784   0.88056
O15      0.54426   0.89832   0.60364
O16      0.51202   0.87952   0.96871
O17      0.53469   0.68130   0.77375
O18      0.29466   0.62084   0.21303
O19      0.12268   0.65000   0.29460
O20      0.32163   0.85967   0.10862
O21      0.10865   0.65835  -0.07692
O22      0.16186   0.51091   0.49376
O23      0.35644   0.46856   0.26104
O24      0.36901   0.49602   0.62804
O25      0.51923  -0.01445   0.28667
O26      0.46167   0.01271  -0.22438
O27      0.00659   0.46373   0.10664
O28      0.00373   0.54954   0.60543
O29     -0.53785  -0.51873  -0.05888
O30     -0.46979  -0.51499  -0.54525
#
#_symmetry_space_group_name_H-M  P 61
#_symmetry_Int_Tables_number  169
#
#   Coordination Sequence :
#
# PCOD5000947 V2O5            R =  0.0135  169
#   2
#   6  6
#    5  13  23  43  65 103 135   0   0   0
#    5  13  25  39  67  95 137   0   0   0
#
#_framework_density   11.69
#
