data_PCOD5000421
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5         PCOD5000421 R =  0.0121
Probable space group: I 4/M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z  10
_cell_length_a          9.8248
_cell_length_b          9.8248
_cell_length_c         17.9095
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1728.76
_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     -0.00305  -0.00268   0.10401
V2     -0.00513  -0.00293   0.90053
V3      0.49406   0.50200   0.60269
V4      0.49672   0.50143   0.39888
V5      0.00592  -0.25256   0.22896
V6     -0.01032   0.25740   0.22359
V7      0.25184   0.01010   0.22654
V8     -0.25740  -0.00633   0.22651
V9     -0.01230   0.25705  -0.21985
V10      0.00342  -0.25269  -0.22550
V11     -0.25967  -0.00595  -0.22313
V12      0.25082   0.00897  -0.22123
V13      0.50136   0.24537   0.72458
V14      0.48574   0.75644   0.72644
V15      0.74811   0.50824   0.72633
V16      0.23888   0.49339   0.72532
V17      0.48883   0.75489   0.27469
V18      0.50459   0.24652   0.27615
V19      0.24130   0.49269   0.27607
V20      0.75207   0.50873   0.27650
O1      0.00383  -0.18161   0.13404
O2     -0.00861   0.17847   0.13058
O3      0.17695   0.00472   0.13257
O4     -0.18298  -0.00797   0.13248
O5      0.00157  -0.01271   0.00227
O6     -0.01034   0.17794   0.87325
O7      0.00060  -0.18174   0.86929
O8     -0.18475  -0.00799   0.87097
O9      0.17536   0.00317   0.87248
O10      0.49003   0.50412   0.50076
O11      0.49996   0.32176   0.63088
O12      0.48774   0.68148   0.63228
O13      0.67384   0.50753   0.63212
O14      0.31379   0.49581   0.63134
O15      0.49137   0.68081   0.36897
O16      0.50249   0.32126   0.37017
O17      0.31705   0.49472   0.36986
O18      0.67694   0.50719   0.37049
O19      0.13080  -0.12214   0.25464
O20     -0.12713  -0.13018   0.25427
O21      0.11018  -0.37455   0.28102
O22     -0.12675  -0.38382   0.22601
O23      0.12247   0.13656   0.25169
O24     -0.13572   0.12806   0.25097
O25      0.12044   0.39069   0.22152
O26     -0.11510   0.37757   0.27739
O27      0.37314   0.11416   0.27965
O28      0.38318  -0.12243   0.22357
O29     -0.39025   0.12470   0.22399
O30     -0.37887  -0.11369   0.27755
O31     -0.13549   0.12580  -0.24773
O32      0.12297   0.13734  -0.24618
O33      0.11669   0.39213  -0.22048
O34     -0.12071   0.37529  -0.27259
O35     -0.13093  -0.13180  -0.25078
O36      0.12837  -0.12143  -0.25023
O37      0.10923  -0.37246  -0.27816
O38     -0.12884  -0.38464  -0.22363
O39     -0.39082   0.12676  -0.22254
O40     -0.38218  -0.11144  -0.27471
O41      0.37182   0.11075  -0.27591
O42      0.38103  -0.12488  -0.21918
O43      0.62373   0.37739   0.75208
O44      0.36615   0.36503   0.75067
O45      0.61981   0.63520   0.75247
O46      0.36190   0.62467   0.75233
O47      0.36253   0.62554   0.24912
O48      0.62214   0.63306   0.24882
O49      0.37113   0.36741   0.24954
O50      0.63068   0.37559   0.25011
#
#_symmetry_space_group_name_H-M  I 4/M
#_symmetry_Int_Tables_number   87
#
#   Starting Wyckoff positions:
#
#    1     4e     0.0000   0.0000   0.1064
#    2    16i     0.0229  -0.2732   0.1932
#
#   Coordination Sequence :
#
# PCOD5000421  V2O5           R =  0.0121   87
#   2
#   4 16
#    5  12  24  40  64  96 125 158 201 264
#    5  11  21  39  70  90 119 165 215 238
#
#_framework_density   11.57
#
