data_PCOD5001223
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001223 R =  0.0044
Probable space group: P 42/M M C
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   16
_cell_length_a         19.1158
_cell_length_b         19.1158
_cell_length_c          7.1894
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2627.12
_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      0.09528   0.22159   0.24951
V2      0.90587   0.78141   0.24394
V3      0.77791   0.09406   0.74871
V4      0.21806   0.90705   0.75459
V5      0.90626   0.22421   0.75251
V6      0.09514   0.77128   0.75420
V7      0.22259   0.09048   0.24725
V8      0.77311   0.90711   0.25117
V9      0.90796   0.77990   0.74407
V10      0.09365   0.22040   0.74960
V11      0.21846   0.90744   0.25393
V12      0.77919   0.09577   0.24754
V13      0.09470   0.77261   0.25439
V14      0.90763   0.22561   0.25198
V15      0.77484   0.90547   0.75343
V16      0.22269   0.09099   0.74727
V17      0.27401   0.26673   0.24645
V18     -0.27058  -0.27154   0.24564
V19     -0.27157   0.27135  -0.24907
V20      0.27533  -0.26688  -0.24569
V21     -0.26854  -0.27372  -0.25465
V22      0.27193   0.26799  -0.25308
V23      0.27445  -0.26711   0.25470
V24     -0.27065   0.27235   0.25089
V25     -0.40540  -0.40595   0.24768
V26      0.40381   0.40538   0.24886
V27      0.40466  -0.40682  -0.25047
V28     -0.40637   0.40566  -0.25129
V29      0.40416   0.40433  -0.25038
V30     -0.40621  -0.40504  -0.25219
V31     -0.40670   0.40475   0.24900
V32      0.40543  -0.40578   0.24939
O1      0.14154   0.13898   0.21142
O2      0.09121   0.20351   0.49907
O3      0.17905   0.26617   0.27948
O4      0.00114   0.20655   0.23323
O5      0.09823   0.23839  -0.00092
O6      0.85581   0.86099   0.28889
O7      0.90621   0.76298   0.49393
O8      0.99984   0.76460   0.23938
O9      0.90735   0.79862  -0.00595
O10      0.82425   0.73291   0.21579
O11      0.85811   0.14352   0.70278
O12      0.76162   0.09122   0.49778
O13      0.79086  -0.00023   0.76009
O14      0.79700   0.09970   0.99792
O15      0.72924   0.17605   0.76799
O16      0.13812   0.85597   0.78536
O17      0.21414   0.89243   0.50406
O18      0.24066   0.99834   0.70926
O19      0.22271   0.92266   1.00406
O20      0.27042   0.82788   0.78213
O21      0.91959   0.23681   0.50262
O22      0.99980   0.20421   0.76919
O23      0.90685   0.24378   1.00185
O24      0.82365   0.27202   0.72998
O25      0.08947   0.78799   0.50449
O26      0.00060   0.75736   0.75741
O27      0.10056   0.75641   1.00437
O28      0.18061   0.73021   0.72137
O29      0.21448   0.10488   0.49771
O30      0.27243   0.17163   0.22682
O31      0.24290  -0.00136   0.29228
O32      0.23124   0.07671  -0.00283
O33      0.76224   0.91554   0.50278
O34      0.78941   1.00108   0.23969
O35      0.75393   0.90851   0.00134
O36      0.72644   0.82365   0.26495
O37      0.85720   0.85990   0.70786
O38      0.82659   0.73077   0.77334
O39      0.14121   0.13867   0.78609
O40      0.17704   0.26573   0.71625
O41      0.13811   0.85690   0.22353
O42      0.27034   0.82781   0.22679
O43      0.85945   0.14438   0.29589
O44      0.73018   0.17717   0.22923
O45      0.17976   0.73075   0.28705
O46      0.82450   0.27293   0.27199
O47      0.72878   0.82176   0.73357
O48      0.27197   0.17259   0.76774
O49      0.25981   0.27546  -0.00253
O50      0.34581   0.32951   0.23591
O51      0.28573   0.25974   0.49714
O52     -0.28195  -0.26647  -0.00479
O53     -0.33271  -0.34408   0.25440
O54     -0.25744  -0.27919   0.49528
O55     -0.26230   0.28099   0.00050
O56     -0.34420   0.33323  -0.24721
O57     -0.28016   0.26283  -0.49925
O58      0.26235  -0.27761   0.00424
O59      0.33516  -0.34131  -0.24848
O60      0.28749  -0.25612  -0.49586
O61     -0.33128  -0.34576  -0.26089
O62      0.34455   0.32988  -0.23963
O63      0.33627  -0.33999   0.25190
O64     -0.33103   0.34642   0.25414
O65     -0.39302  -0.41715  -0.00249
O66     -0.50006  -0.40654   0.21521
O67     -0.40685  -0.50053   0.28035
O68     -0.41861  -0.39392   0.49762
O69      0.39299   0.41901  -0.00090
O70      0.49853   0.40525   0.21918
O71      0.40576   0.49971   0.28489
O72      0.41435   0.39126   0.49913
O73      0.39303  -0.41936  -0.00034
O74      0.49925  -0.40640  -0.21789
O75      0.40570  -0.50117  -0.28697
O76      0.41719  -0.39342  -0.50032
O77     -0.39502   0.41699  -0.00099
O78     -0.50111   0.40481  -0.22101
O79     -0.40743   0.50019  -0.28358
O80     -0.41810   0.39312  -0.50085
#
#_symmetry_space_group_name_H-M  P 42/M M C
#_symmetry_Int_Tables_number  131
#
#   Coordination Sequence :
#
# PCOD5001223 V2O5            R =  0.0044  131
#   3
#  16  8  8
#    5  12  22  36  55  81 114 153   0   0
#    5  12  23  39  59  85 118 155   0   0
#    5  13  25  42  66  95 123 151   0   0
#
#_framework_density   12.18
#
