data_PCOD5000993
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000993 R =  0.0143
Probable space group: P 6 M M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    9
_cell_length_a         13.8199
_cell_length_b         13.8199
_cell_length_c         12.8662
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2128.11
_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      0.15139   0.85461   0.45821
V2      0.15021   0.29381   0.44925
V3      0.71611   0.85436   0.45969
V4      0.86047   0.14553   0.45476
V5      0.86111   0.70899   0.45757
V6      0.29299   0.14612   0.45052
V7      0.14074  -0.15666   0.18928
V8      0.14271   0.28540   0.18053
V9     -0.29050  -0.14798   0.19061
V10     -0.14850   0.14229   0.18532
V11     -0.14092  -0.28972   0.18932
V12      0.28535   0.13724   0.18174
V13      0.38260  -0.00042   0.31752
V14     -0.00021   0.37677   0.31503
V15     -0.37445  -0.38017   0.32481
V16     -0.37347  -0.00166   0.32808
V17      0.00933  -0.37521   0.32699
V18      0.37851   0.37612   0.30994
O1      0.00600   0.80937   0.49128
O2      0.19251   1.00072   0.48312
O3      0.11848   0.87147   0.32364
O4      0.29387   0.89737   0.41650
O5      0.11017   0.70917   0.42836
O6      0.19315   0.19188   0.48193
O7      0.12036   0.23901   0.31619
O8      0.10679   0.39371   0.41030
O9      0.29294   0.39406   0.40927
O10      0.00627   0.19151   0.48370
O11      0.81835   0.81123   0.48884
O12      0.81878   1.00089   0.48676
O13      0.76301   0.87843   0.32408
O14      0.61291   0.71079   0.42178
O15      0.61305   0.89611   0.42680
O16      0.88129   0.11904   0.31926
O17      0.90021   0.28842   0.41580
O18      0.71554   0.10385   0.42408
O19      0.88662   0.76123   0.32370
O20      0.71646   0.60793   0.42229
O21      0.90123   0.60602   0.42099
O22      0.23847   0.11654   0.31741
O23      0.39485   0.10404   0.41345
O24      0.39409   0.28828   0.40832
O25      0.00060  -0.18053   0.15401
O26      0.18647  -0.01006   0.15655
O27      0.28860  -0.10466   0.22226
O28      0.12226  -0.29257   0.23439
O29     -0.00386   0.18461   0.15202
O30      0.18266   0.18014   0.15217
O31      0.10085   0.38790   0.21582
O32      0.28733   0.38897   0.21406
O33     -0.19137  -0.00328   0.15667
O34     -0.18917  -0.19163   0.15820
O35     -0.39030  -0.29238   0.22655
O36     -0.39226  -0.10721   0.23087
O37     -0.10656   0.28648   0.21997
O38     -0.29063   0.10057   0.22720
O39     -0.28280  -0.39369   0.22918
O40     -0.08789  -0.38295   0.22538
O41      0.39105   0.10071   0.21953
O42      0.38740   0.28266   0.21342
O43      0.50357   0.00034   0.37666
O44      0.00292   0.49808   0.37580
O45     -0.52581  -0.47334   0.31691
#
#_symmetry_space_group_name_H-M  P 6 M M
#_symmetry_Int_Tables_number  183
#
#   Coordination Sequence :
#
# PCOD5000993 V2O5            R =  0.0143  183
#   2
#  12  6
#    5   8  15  23  32  30  34  40  54   0
#    5  10  14  19  22  37  38  40  43   0
#
#_framework_density    8.46
#
