data_PCOD1530865
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB5O10         PCOD1530865 R =  0.0121
Probable space group: P 42 3 2
;
_chemical_formula_sum  "V B5 O10"
_cell_formula_units_Z   12
_cell_length_a         18.8488
_cell_length_b         18.8488
_cell_length_c         18.8488
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6696.53
_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
B1      0.23826   0.24010   0.24212
B2      0.73827   0.73769   0.25882
B3      0.76159   0.23998   0.75634
B4      0.24049   0.75443   0.76343
V5      0.25388   0.36568   0.13677
V6     -0.25646  -0.37418   0.13268
V7     -0.24695   0.36761   0.86615
V8      0.24841  -0.37152   0.86051
V9      0.13287   0.24695   0.37020
V10      0.13237  -0.24419  -0.36287
V11      0.86512  -0.25036   0.36707
V12      0.86428   0.25109  -0.37063
V13      0.36257   0.12798   0.25122
V14     -0.36535   0.12818  -0.24630
V15      0.36409   0.86462  -0.24596
V16     -0.36798   0.86613   0.25305
B17     -0.38139  -0.22207   0.38737
B18      0.38213   0.21796   0.38414
B19      0.37461  -0.22219  -0.38397
B20     -0.36962   0.21869  -0.38088
B21      0.38493  -0.37602  -0.21947
B22      0.38754   0.37576   0.21817
B23     -0.38387   0.37708  -0.21831
B24     -0.38620  -0.38415   0.22294
B25     -0.21798   0.38555  -0.38195
B26      0.21956   0.37685   0.38451
B27     -0.21957  -0.38461   0.37840
B28      0.22274  -0.38267  -0.36760
B29      0.28180   0.12316   0.11102
B30      0.71817   0.87489   0.11907
B31      0.28271   0.87880   0.88921
B32      0.72370   0.11635   0.88242
B33      0.11483   0.88822   0.72074
B34      0.87706   0.88371   0.27831
B35      0.87325   0.11707   0.72137
B36      0.12686   0.11471   0.27662
B37      0.88297   0.27689   0.87885
B38      0.87615   0.71873   0.12789
B39      0.11756   0.27673   0.13109
B40      0.11674   0.72379   0.87801
B41      0.14578   0.14128   0.13835
B42     -0.14752  -0.14467   0.14452
B43     -0.14120   0.13950  -0.14198
B44      0.14626  -0.13998  -0.14256
B45      0.64312   0.64240   0.35967
B46      0.35616   0.35031   0.35403
B47      0.64720   0.35678   0.64635
B48      0.36170   0.64106   0.64352
B49     -0.24473   0.06642  -0.33326
B50      0.23697  -0.07487  -0.33655
B51      0.24534   0.06070   0.33191
B52     -0.24463  -0.06592   0.32879
B53     -0.33025  -0.24917   0.06882
B54     -0.33040   0.24279  -0.07534
B55      0.33627   0.24636   0.06593
B56      0.33704  -0.24418  -0.07153
B57      0.07316  -0.33504  -0.23964
B58     -0.07003  -0.33203   0.24695
B59      0.06935   0.33041   0.25114
B60     -0.07474   0.33603  -0.24253
B61      0.56920   0.25513   0.83206
B62      0.43290   0.74890   0.83695
B63      0.57361   0.73986   0.16671
B64      0.42959   0.25428   0.16380
B65      0.26121   0.16102   0.42532
B66      0.74800   0.16326   0.56666
B67      0.73976   0.83738   0.42650
B68      0.25387   0.83219   0.56602
B69      0.16619   0.56073   0.74762
B70      0.16815   0.42538   0.26249
B71      0.83248   0.56937   0.25625
B72      0.83276   0.43383   0.74236
O1      0.26431   0.29503   0.20217
O2      0.19777   0.25998   0.29934
O3      0.28771   0.18886   0.25734
O4      0.70405   0.80167   0.25383
O5      0.80181   0.74231   0.29412
O6      0.73703   0.69553   0.19967
O7      0.75354   0.29901   0.79788
O8      0.78859   0.25262   0.68999
O9      0.70627   0.19298   0.75777
O10      0.24286   0.68385   0.78108
O11      0.30403   0.78976   0.76750
O12      0.20055   0.76960   0.70451
O13      0.34082   0.39827   0.16624
O14      0.16778   0.32695   0.11369
O15      0.29637   0.30771   0.07146
O16      0.21202   0.42119   0.20430
O17     -0.33717  -0.41077   0.17532
O18     -0.29340  -0.31224   0.06683
O19     -0.17000  -0.33473   0.10899
O20     -0.20770  -0.43036   0.19535
O21     -0.16593   0.32606   0.90241
O22     -0.21165   0.43038   0.80034
O23     -0.33483   0.39487   0.83315
O24     -0.29397   0.30609   0.92541
O25      0.17158  -0.32130   0.89503
O26      0.20604  -0.44295   0.80893
O27      0.33341  -0.40390   0.82455
O28      0.30094  -0.30368   0.90623
O29      0.16805   0.32988   0.40747
O30      0.10576   0.16540   0.32470
O31      0.06911   0.29655   0.31605
O32      0.19857   0.19833   0.42212
O33      0.17551  -0.32941  -0.38354
O34      0.07748  -0.29425  -0.30002
O35      0.09020  -0.16483  -0.32326
O36      0.19166  -0.20609  -0.42994
O37      0.83040  -0.33553   0.39896
O38      0.92990  -0.29616   0.31098
O39      0.89418  -0.16555   0.32951
O40      0.79929  -0.20476   0.42136
O41      0.82946   0.33515  -0.40582
O42      0.91717   0.29908  -0.30516
O43      0.89115   0.16753  -0.32843
O44      0.81018   0.20208  -0.43444
O45      0.39950   0.17080   0.33113
O46      0.32721   0.10087   0.16411
O47      0.30458   0.05870   0.28859
O48      0.41468   0.19401   0.20235
O49     -0.38927   0.16745  -0.33286
O50     -0.30797   0.06737  -0.29644
O51     -0.32351   0.08928  -0.16656
O52     -0.42623   0.19445  -0.20871
O53      0.39109   0.82481  -0.33042
O54      0.29315   0.91304  -0.29115
O55      0.33210   0.89928  -0.16087
O56      0.43227   0.81184  -0.20097
O57     -0.33518   0.89430   0.16532
O58     -0.42366   0.80183   0.20533
O59     -0.40260   0.82281   0.33377
O60     -0.30589   0.93251   0.28881
O61     -0.38827  -0.29395   0.37673
O62     -0.32475  -0.19686   0.42624
O63      0.39237   0.28891   0.37030
O64      0.32369   0.19863   0.42383
O65      0.38861  -0.29319  -0.37373
O66      0.31692  -0.20377  -0.42486
O67     -0.37906   0.28948  -0.36509
O68     -0.31398   0.20097  -0.42501
O69      0.37984  -0.38717  -0.29149
O70      0.41573  -0.31303  -0.19817
O71      0.36709   0.38000   0.28819
O72      0.42849   0.31813   0.19920
O73     -0.36595   0.38711  -0.28846
O74     -0.42596   0.31929  -0.20259
O75     -0.37107  -0.38733   0.29441
O76     -0.42244  -0.32448   0.20106
O77     -0.28968   0.37280  -0.38682
O78     -0.19613   0.42511  -0.32415
O79      0.28964   0.35640   0.38404
O80      0.19832   0.41949   0.32882
O81     -0.29050  -0.36992   0.38796
O82     -0.20212  -0.42555   0.32031
O83      0.29400  -0.37319  -0.38046
O84      0.20267  -0.42913  -0.31497
O85      0.21020   0.11196   0.12059
O86      0.30181   0.18239   0.07331
O87      0.78768   0.88858   0.13688
O88      0.70584   0.81325   0.08124
O89      0.21181   0.88736   0.87401
O90      0.30148   0.81966   0.92807
O91      0.79529   0.10584   0.87126
O92      0.70516   0.18017   0.91319
O93      0.11700   0.87711   0.79293
O94      0.17001   0.92717   0.69251
O95      0.88733   0.86702   0.20780
O96      0.81897   0.92548   0.29396
O97      0.88784   0.12874   0.79183
O98      0.81683   0.07352   0.70547
O99      0.11989   0.12612   0.20499
O100      0.18103   0.07104   0.29889
O101      0.86917   0.20552   0.88765
O102      0.92021   0.29769   0.81941
O103      0.85798   0.78843   0.11563
O104      0.91967   0.70573   0.18524
O105      0.12992   0.20731   0.11163
O106      0.07845   0.28949   0.19141
O107      0.12759   0.79555   0.88581
O108      0.07289   0.70057   0.82432
O109     -0.24682   0.09880  -0.39892
O110      0.24734  -0.10125  -0.40404
O111      0.25775   0.09414   0.39585
O112     -0.25296  -0.09737   0.39445
O113     -0.39614  -0.25517   0.10025
O114     -0.39786   0.24883  -0.10282
O115      0.40312   0.25257   0.09539
O116      0.40649  -0.24354  -0.09509
O117      0.10427  -0.40097  -0.24406
O118     -0.10222  -0.39774   0.25036
O119      0.10182   0.39598   0.25238
O120     -0.10147   0.40431  -0.24443
#
#_symmetry_space_group_name_H-M  P 42 3 2
#_symmetry_Int_Tables_number  208
#
#   Starting Wyckoff positions:
#
#    1     4b     0.2500   0.2500   0.2500
#    2    12k     0.2500   0.3568   0.1432
#    3    24m    -0.3819  -0.2367   0.3914
#    4     8g     0.1329   0.1329   0.1329
#    5    24m    -0.2326   0.0611  -0.3362
#
#   Coordination Sequence :
#
# PCOD1530865 VB5O10          R =  0.0121  208
#   4
#   4 12 24 32
#    3  12   2   0   0   0   0   0   0   0
#    5   8   4   0   0   0   0   0   0   0
#    3   7   6   1   0   0   0   0   0   0
#    3   6   7   1   0   0   0   0   0   0
#
#_framework_density   10.75
#
