data_PCOD5001177
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001177 R =  0.0053
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a          9.6978
_cell_length_b          9.6978
_cell_length_c         18.3669
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1727.37
_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      0.18668   0.50096   0.00062
V2      0.81126   0.50325  -0.00003
V3      0.49996   0.18764  -0.00204
V4      0.50067   0.81204  -0.00137
V5      0.18344   0.18471  -0.09464
V6     -0.18391  -0.18169  -0.09533
V7     -0.18322   0.18652  -0.09495
V8      0.18336  -0.18352  -0.09434
V9     -0.18278  -0.18076   0.09352
V10      0.18334   0.18471   0.09383
V11      0.18448  -0.18338   0.09441
V12     -0.18454   0.18740   0.09365
O1      0.18638   0.36732  -0.06963
O2      0.17529   0.36797   0.07106
O3     -0.00091   0.50161  -0.00389
O4      0.18562   0.63352  -0.07025
O5      0.17589   0.63359   0.07119
O6      0.81323   0.36938  -0.07024
O7      0.82182   0.37061   0.07055
O8      0.81339   0.63543  -0.07113
O9      0.82428   0.63605   0.07056
O10      0.36688   0.17642  -0.07235
O11      0.36576   0.18618   0.06823
O12      0.63347   0.17737  -0.07215
O13      0.63271   0.18749   0.06874
O14      0.49980  -0.00001   0.00216
O15      0.36671   0.82366  -0.07145
O16      0.36700   0.81424   0.06916
O17      0.63296   0.82546  -0.07202
O18      0.63432   0.81638   0.06907
O19      0.00022   0.19672  -0.11661
O20      0.18381   0.00065  -0.11586
O21      0.13981   0.14251  -0.00044
O22     -0.18397   0.00235  -0.11675
O23     -0.00007  -0.19344  -0.11607
O24     -0.14051  -0.13940  -0.00102
O25     -0.14073   0.14465  -0.00053
O26      0.14121  -0.14181   0.00008
O27      0.00048  -0.18277   0.11600
O28     -0.19307   0.00312   0.11414
O29      0.19407   0.00076   0.11452
O30     -0.00055   0.18711   0.11577
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD5001177 V2O5            R =  0.0053  123
#   2
#   4  8
#    5  10  14  21  28  31  37  44  47  53
#    5  11  17  22  26  32  38  42  48  54
#
#_framework_density    6.95
#
