data_PCOD1530867
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1530867 R =  0.0068
Probable space group: I 4 3 2
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    6
_cell_length_a         15.7749
_cell_length_b         15.7749
_cell_length_c         15.7749
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3925.53
_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
V1      0.61022  -0.00136   0.00536
V2      0.38018  -0.00316  -0.00340
V3      0.00107   0.61546  -0.00256
V4     -0.00108   0.38427   0.00048
V5     -0.00108   0.00762   0.61428
V6      0.00090  -0.00300   0.38317
V7      0.11007   0.49802   0.49995
V8      0.87945   0.49630   0.50034
V9      0.50222   0.11551   0.49945
V10      0.50121   0.88437   0.50067
V11      0.50081   0.49422   0.11907
V12      0.50001   0.49580   0.88793
B13      0.57446  -0.10072   0.16410
B14     -0.57556   0.09354   0.16297
B15     -0.57190  -0.09830  -0.16468
B16      0.57317   0.08891  -0.15989
B17      0.16539   0.56644  -0.09870
B18      0.16472  -0.56938   0.09606
B19     -0.16484  -0.56859  -0.09391
B20     -0.16404   0.57039   0.09137
B21     -0.10302   0.16813   0.56585
B22      0.09616   0.15887  -0.57342
B23     -0.08985  -0.16970  -0.56064
B24      0.08737  -0.16175   0.56997
B25     -0.09294   0.56852  -0.16815
B26      0.09440  -0.57359  -0.16637
B27     -0.09228  -0.56619   0.16665
B28      0.09243   0.56910   0.16619
B29      0.56321   0.16560   0.09901
B30     -0.57067   0.15952  -0.09337
B31     -0.56302  -0.16967   0.08557
B32      0.56699  -0.16669  -0.08893
B33      0.16697  -0.09268  -0.56465
B34      0.16678   0.09163   0.56958
B35     -0.16402  -0.09497   0.57354
B36     -0.16280   0.09498  -0.57708
B37      1.06818   0.40391   0.66380
B38     -0.07923   0.60007   0.66136
B39     -0.06712   0.40121   0.33554
B40      1.07898   0.59646   0.33773
B41      0.66638   1.06692   0.40566
B42      0.66591  -0.06927   0.59843
B43      0.33632  -0.06795   0.40662
B44      0.33678   1.07615   0.59776
B45      0.40632   0.65977   1.07109
B46      0.59057   0.66304  -0.06530
B47      0.40707   0.32980  -0.06545
B48      0.60037   0.33235   1.07513
B49      0.40747   1.07086   0.33488
B50      0.59326  -0.07018   0.33404
B51      0.40739  -0.06336   0.66650
B52      0.59313   1.06859   0.66843
B53      1.06031   0.66750   0.58982
B54     -0.06393   0.66139   0.40791
B55     -0.07758   0.33622   0.60028
B56      1.07019   0.32964   0.40636
B57      0.66530   0.40342  -0.06757
B58      0.66407   0.58929   1.07123
B59      0.33439   0.40142   1.07192
B60      0.33295   0.59000  -0.06537
O1      0.49551   0.00306  -0.01023
O2      0.62201  -0.05170   0.10969
O3      0.62098   0.04723  -0.09978
O4      0.60519   0.10272   0.05588
O5      0.61105  -0.10673  -0.04355
O6      0.38593   0.04434   0.10239
O7      0.37979  -0.05204  -0.10865
O8      0.37795   0.10243  -0.05195
O9      0.39053  -0.10881   0.04405
O10     -0.00209   0.49974  -0.00173
O11      0.10646   0.60914  -0.05074
O12     -0.10517   0.61484   0.04463
O13     -0.04656   0.61257  -0.10881
O14      0.04859   0.61166   0.10378
O15      0.10380   0.38871   0.05024
O16     -0.10576   0.38531  -0.04952
O17      0.04897   0.38540  -0.10425
O18     -0.05057   0.38771   0.10553
O19      0.00039   0.00701   0.49860
O20     -0.05861   0.10903   0.61176
O21      0.04017  -0.10184   0.61217
O22      0.11094   0.04101   0.61325
O23     -0.10669  -0.04163   0.61171
O24      0.05044   0.10200   0.37882
O25     -0.04764  -0.10799   0.39448
O26      0.10616  -0.05135   0.38869
O27     -0.10413   0.04611   0.38067
O28     -0.00524   0.49248   0.50914
O29      0.11452   0.45063   0.60654
O30      0.12637   0.55958   0.40140
O31      0.10466   0.60199   0.55316
O32      0.10641   0.38775   0.46027
O33      0.87777   0.55265   0.60207
O34      0.88803   0.44087   0.39878
O35      0.88917   0.59841   0.44568
O36      0.87499   0.39524   0.55710
O37      0.50122  -0.00008   0.49678
O38      0.60851   0.11217   0.45268
O39      0.39599   0.11400   0.54615
O40      0.45523   0.11523   0.39299
O41      0.54818   0.11030   0.60638
O42      0.60449   0.88841   0.55341
O43      0.39788   0.88579   0.44755
O44      0.55390   0.88416   0.39713
O45      0.44821   0.89187   0.60373
O46      0.50299   0.49360   0.00349
O47      0.45211   0.59949   0.11441
O48      0.55089   0.38959   0.11823
O49      0.60595   0.54377   0.11757
O50      0.39579   0.44495   0.11577
O51      0.54739   0.60181   0.89022
O52      0.45188   0.39013   0.89026
O53      0.60576   0.44796   0.88685
O54      0.39432   0.54350   0.89403
O55      0.58182  -0.09036   0.25016
O56      0.50590  -0.14386   0.13210
O57     -0.51352   0.14896   0.13672
O58     -0.58511   0.08091   0.24869
O59     -0.50197  -0.14094  -0.13533
O60     -0.58120  -0.08489  -0.25007
O61      0.50196   0.13040  -0.13178
O62      0.58520   0.08268  -0.24600
O63      0.24994   0.58548  -0.09094
O64      0.14127   0.49627  -0.14404
O65      0.14120  -0.49877   0.14125
O66      0.24946  -0.58649   0.08646
O67     -0.13867  -0.50067  -0.14172
O68     -0.24982  -0.58193  -0.08045
O69     -0.13577   0.50506   0.14155
O70     -0.24989   0.58136   0.08184
O71     -0.09490   0.25209   0.58674
O72     -0.13561   0.14563   0.48842
O73      0.13955   0.12988  -0.50372
O74      0.08656   0.24467  -0.58437
O75     -0.13643  -0.14688  -0.49067
O76     -0.08102  -0.25425  -0.57922
O77      0.14212  -0.13391   0.50797
O78      0.07921  -0.24787   0.58086
O79     -0.08861   0.58612  -0.25324
O80      0.08337  -0.59132  -0.25075
O81     -0.08362  -0.58372   0.25137
O82      0.08997   0.58585   0.25183
O83      0.59154   0.24763   0.09250
O84     -0.58128   0.24506  -0.08139
O85     -0.58069  -0.25475   0.08130
O86      0.58252  -0.25205  -0.08209
O87      0.25183  -0.08566  -0.58268
O88      0.25173   0.09104   0.58802
O89     -0.24965  -0.08561   0.58554
O90     -0.24815   0.08065  -0.58613
O91      0.99833   0.35998   0.63561
O92     -0.01160   0.64814   0.63493
O93      0.00339   0.35505   0.35670
O94      1.00725   0.63950   0.36277
O95      0.63806   1.00125   0.35590
O96      0.64333   0.00180   0.64343
O97      0.35909   0.00453   0.36407
O98      0.36181   1.00777   0.64552
O99      0.35337   0.63348   1.00718
O100      0.63463   0.63866   0.00575
O101      0.35848   0.35468   0.00249
O102      0.64018   0.35766   1.00205
#
#_symmetry_space_group_name_H-M  I 4 3 2
#_symmetry_Int_Tables_number  211
#
#   Starting Wyckoff positions:
#
#    1    12e     0.6176   0.0000   0.0000
#    2    48j     0.5715  -0.1007   0.1623
#
#   Coordination Sequence :
#
# PCOD1530867 V2B8O17         R =  0.0068  211
#   2
#  12 48
#    5   8  12  20  28  44  68  88 116 153
#    3   7  13  19  28  42  64  89 115 144
#
#_framework_density   15.28
#
