data_PCOD5000785
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000785 R =  0.0111
Probable space group: P M -3
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   15
_cell_length_a         14.5257
_cell_length_b         14.5257
_cell_length_c         14.5257
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3064.89
_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      0.37048   0.00548   0.49821
V2      0.62123  -0.00364   0.50007
V3      0.49847   0.37160   0.00013
V4      0.49564   0.62234   0.00297
V5     -0.00098   0.49946   0.37556
V6     -0.00305   0.50129   0.62656
V7      0.62215   0.20650   0.37928
V8     -0.63253  -0.21061   0.38104
V9     -0.62700   0.20521  -0.37795
V10      0.61669  -0.21252  -0.37639
V11      0.37494   0.62257   0.21312
V12      0.37832  -0.62179  -0.20976
V13     -0.38009  -0.63119   0.21073
V14     -0.38125   0.62525  -0.20533
V15      0.20721   0.37730   0.62837
V16     -0.21054   0.37488  -0.62432
V17      0.20962  -0.37989  -0.62144
V18     -0.21458  -0.37805   0.62683
V19     -0.63411  -0.20667  -0.37546
V20      0.62161   0.20630  -0.37686
V21      0.61871  -0.21587   0.38020
V22     -0.62841   0.20419   0.37435
V23     -0.37940  -0.62187  -0.20906
V24     -0.38176   0.62024   0.21294
V25      0.37598   0.62403  -0.20710
V26      0.37558  -0.62801   0.21030
V27     -0.21261  -0.38085  -0.62387
V28      0.20763  -0.37836   0.62872
V29     -0.21221   0.37731   0.62597
V30      0.20957   0.37685  -0.62163
O1      0.49600   0.00343   0.50284
O2      0.36807  -0.08902   0.41429
O3      0.36970   0.07944   0.39454
O4      0.36216   0.08163   0.59968
O5      0.36252  -0.08669   0.58478
O6      0.62786   0.08455   0.41085
O7      0.62162  -0.09398   0.41289
O8      0.62416  -0.09120   0.59011
O9      0.63457   0.08553   0.58784
O10      0.49472   0.49714  -0.00340
O11      0.41045   0.36138  -0.08888
O12      0.40931   0.36738   0.08877
O13      0.58716   0.37070   0.08898
O14      0.58770   0.36582  -0.08791
O15      0.40696   0.62760   0.09125
O16      0.40821   0.63619  -0.08584
O17      0.58526   0.63378  -0.08410
O18      0.58428   0.62221   0.09184
O19     -0.00276   0.49863   0.50123
O20     -0.08955   0.41030   0.36947
O21      0.08836   0.41097   0.37082
O22      0.08783   0.58836   0.37341
O23     -0.09054   0.58759   0.37113
O24      0.08602   0.41248   0.63387
O25     -0.09103   0.41186   0.63347
O26     -0.09276   0.58931   0.63123
O27      0.08549   0.59020   0.63102
O28      0.49721   0.19463   0.37100
O29      0.60708   0.23568   0.50114
O30      0.61641   0.25306   0.26166
O31      0.73644   0.26033   0.38709
O32     -0.50674  -0.20543   0.37772
O33     -0.62435  -0.24116   0.50338
O34     -0.62165  -0.26243   0.26581
O35     -0.74871  -0.26043   0.38265
O36     -0.50257   0.18476  -0.37483
O37     -0.61645   0.22424  -0.50178
O38     -0.73972   0.26264  -0.38241
O39     -0.60896   0.26810  -0.27075
O40      0.49173  -0.19665  -0.37494
O41      0.60587  -0.24508  -0.49769
O42      0.60751  -0.26152  -0.26014
O43      0.73251  -0.26339  -0.38195
O44      0.49646   0.60905   0.24431
O45      0.37271   0.49730   0.19983
O46      0.25881   0.61297   0.26236
O47      0.49951  -0.59942  -0.23715
O48      0.36553  -0.49924  -0.18415
O49      0.26113  -0.61756  -0.25730
O50     -0.50223  -0.61921   0.24074
O51     -0.37744  -0.50525   0.20507
O52     -0.26416  -0.62182   0.26116
O53     -0.50242   0.60510  -0.23473
O54     -0.36822   0.50139  -0.18592
O55     -0.26607   0.61882  -0.25758
O56      0.23699   0.49949   0.61537
O57      0.19388   0.37169   0.50311
O58     -0.24160   0.49686  -0.61317
O59     -0.19769   0.37336  -0.49901
O60      0.23976  -0.50153  -0.60723
O61      0.19805  -0.37229  -0.49655
O62     -0.24327  -0.50070   0.61581
O63     -0.20232  -0.37613   0.50154
O64     -0.61771  -0.26281  -0.26293
O65     -0.74899  -0.25952  -0.37648
O66      0.60707   0.26651  -0.26663
O67      0.73457   0.26269  -0.38346
O68      0.73458  -0.26621   0.38531
O69      0.61197  -0.26404   0.26341
O70     -0.62130   0.25519   0.25883
O71     -0.74172   0.26020   0.38429
O72     -0.26270  -0.61805  -0.25794
O73     -0.26469   0.61404   0.26075
O74      0.25950   0.61588  -0.25625
O75      0.26091  -0.61717   0.26295
#
#_symmetry_space_group_name_H-M  P M -3
#_symmetry_Int_Tables_number  200
#
#   Coordination Sequence :
#
# PCOD5000785 V2O5            R =  0.0111  200
#   2
#   6 24
#    5  12  24  36  54  93 126 147 194 248
#    5  12  21  35  58  89 118 154 189 238
#
#_framework_density    9.79
#
