data_PCOD1532383
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1532383 R =  0.0032
Probable space group: I M -3 M
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    6
_cell_length_a         14.2829
_cell_length_b         14.2829
_cell_length_c         14.2829
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2913.71
_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      0.37565   0.00267   0.00077
V2      0.62948  -0.00028   0.00239
V3     -0.00178   0.36403   0.00358
V4      0.00282   0.61763   0.00028
V5      0.00074  -0.00205   0.37326
V6      0.00134  -0.00054   0.62664
V7      0.87352   0.49447   0.50271
V8      0.12819   0.49991   0.49984
V9      0.50078   0.87345   0.50074
V10      0.50339   0.12764   0.50504
V11      0.50033   0.50036   0.87202
V12      0.50094   0.50163   0.12689
B13      0.33819   0.34689  -0.12713
B14     -0.34143  -0.34236  -0.12971
B15     -0.34415   0.34198   0.13815
B16      0.34224  -0.34139   0.12970
B17     -0.12352   0.34200   0.33974
B18     -0.12871  -0.34299  -0.34386
B19      0.13383  -0.34125   0.34246
B20      0.12728   0.34323  -0.34071
B21      0.34440  -0.12272   0.34180
B22     -0.33940  -0.12143  -0.34325
B23      0.34196   0.12373  -0.34179
B24     -0.34256   0.12744   0.34390
B25      0.34403   0.34324   0.12502
B26     -0.34128  -0.34314   0.13846
B27      0.34676  -0.34385  -0.14168
B28     -0.33967   0.34348  -0.12765
B29      0.34312  -0.12770  -0.34124
B30     -0.34070  -0.11927   0.34360
B31     -0.34200   0.13520  -0.34078
B32      0.34508   0.13313   0.34757
B33     -0.12642   0.34027  -0.34160
B34     -0.12982  -0.34682   0.34560
B35      0.12607   0.34098   0.34261
B36      0.13448  -0.34271  -0.34210
B37      0.84315   0.83952   0.37005
B38      0.15896   0.15608   0.37160
B39      0.15732   0.84225   0.62678
B40      0.84371   0.15500   0.62780
B41      0.37235   0.84317   0.84387
B42      0.37326   0.15839   0.16150
B43      0.63627   0.15723   0.84650
B44      0.62796   0.84353   0.16001
B45      0.84589   0.36819   0.84350
B46      0.15928   0.37042   0.15707
B47      0.84541   0.62645   0.15955
B48      0.16010   0.62528   0.84210
B49      0.84366   0.84114   0.62107
B50      0.15856   0.15834   0.62403
B51      0.84495   0.15616   0.36446
B52      0.15965   0.84474   0.37167
B53      0.83805   0.37868   0.15725
B54      0.15403   0.37693   0.84473
B55      0.15864   0.62277   0.15684
B56      0.84423   0.63135   0.84364
B57      0.37191   0.84467   0.15665
B58      0.36530   0.15986   0.84380
B59      0.63105   0.84412   0.84168
B60      0.62170   0.15696   0.16044
O1      0.50240  -0.00808   0.01364
O2      0.37355   0.09128   0.09296
O3      0.35917  -0.08810   0.08927
O4      0.35716   0.09298  -0.08766
O5      0.37682  -0.08812  -0.08937
O6      0.63219   0.09040   0.09216
O7      0.64335  -0.09049   0.09192
O8      0.64879   0.08822  -0.08796
O9      0.62707  -0.09097  -0.08780
O10     -0.01152   0.49093  -0.00680
O11      0.08978   0.37871   0.09156
O12     -0.08949   0.36362   0.09611
O13      0.08715   0.36271  -0.08814
O14     -0.09285   0.34944  -0.08483
O15      0.09103   0.60285   0.09173
O16     -0.08852   0.62267   0.08989
O17      0.09444   0.61313  -0.08878
O18     -0.08599   0.63232  -0.09052
O19     -0.01002   0.01089   0.49999
O20      0.09033   0.08912   0.37144
O21     -0.09045   0.08574   0.35610
O22      0.09173  -0.09014   0.39060
O23     -0.08751  -0.09448   0.37474
O24      0.09041   0.09091   0.62709
O25     -0.08977   0.08752   0.64326
O26      0.09188  -0.08949   0.61095
O27     -0.08779  -0.09194   0.62674
O28      1.00065   0.50475   0.49801
O29      0.87735   0.40353   0.41326
O30      0.86280   0.58378   0.41172
O31      0.85070   0.40636   0.59252
O32      0.86925   0.58552   0.59231
O33      0.12636   0.40936   0.40985
O34      0.13317   0.58980   0.40903
O35      0.12357   0.41019   0.59080
O36      0.13057   0.59032   0.58972
O37      0.49027   1.00067   0.50255
O38      0.41198   0.86710   0.40908
O39      0.59235   0.88221   0.41222
O40      0.40932   0.86482   0.58961
O41      0.58929   0.87883   0.59263
O42      0.41397   0.13854   0.41421
O43      0.59387   0.12026   0.41532
O44      0.41294   0.13602   0.59479
O45      0.59184   0.15576   0.59284
O46      0.49515   0.49578   0.99947
O47      0.40974   0.41039   0.86485
O48      0.41406   0.58966   0.84033
O49      0.59019   0.40919   0.87263
O50      0.59090   0.59003   0.87834
O51      0.41033   0.41193   0.13506
O52      0.59061   0.41113   0.12656
O53      0.41151   0.59257   0.12703
O54      0.59060   0.59003   0.15039
O55      0.24694   0.37685  -0.13009
O56      0.35693   0.25287  -0.13368
O57     -0.24823  -0.36631  -0.12979
O58     -0.36588  -0.24973  -0.13789
O59     -0.25141   0.36352   0.12548
O60     -0.37133   0.24988   0.13698
O61      0.25020  -0.36821   0.12900
O62      0.36504  -0.24814   0.13311
O63     -0.12623   0.24752   0.35722
O64     -0.14445   0.37414   0.25163
O65     -0.13265  -0.25180  -0.37385
O66     -0.13373  -0.36202  -0.24974
O67      0.13776  -0.24880   0.36847
O68      0.13526  -0.36419   0.24911
O69      0.13452   0.25063  -0.36504
O70      0.13097   0.36875  -0.24821
O71      0.25163  -0.12811   0.36646
O72      0.36887  -0.12952   0.24917
O73     -0.24876  -0.13303  -0.37286
O74     -0.35950  -0.12707  -0.24955
O75      0.25084   0.13238  -0.37143
O76      0.36136   0.13270  -0.24818
O77     -0.24883   0.13568   0.36309
O78     -0.37299   0.13115   0.25288
O79      0.36913   0.25111   0.13638
O80      0.25105   0.36712   0.12911
O81     -0.36547  -0.24998   0.13884
O82     -0.24811  -0.36703   0.13789
O83      0.36953  -0.25047  -0.13434
O84      0.25387  -0.36905  -0.13733
O85     -0.36052   0.24969  -0.12695
O86     -0.24836   0.37155  -0.13787
O87      0.25010  -0.13422  -0.36410
O88      0.36929  -0.13163  -0.24889
O89     -0.24861  -0.13232   0.36751
O90     -0.36819  -0.12946   0.25220
O91     -0.24934   0.13168  -0.36617
O92     -0.36440   0.13582  -0.24717
O93      0.25212   0.13216   0.37185
O94      0.36876   0.13404   0.25442
O95     -0.13042   0.24738  -0.36636
O96     -0.12526   0.36321  -0.24815
O97     -0.13564  -0.25430   0.37104
O98     -0.12858  -0.36953   0.25215
O99      0.13420   0.24884   0.36857
O100      0.13703   0.36507   0.25025
O101      0.13074  -0.24985  -0.36576
O102      0.13155  -0.36842  -0.24947
#
#_symmetry_space_group_name_H-M  I M -3 M
#_symmetry_Int_Tables_number  229
#
#   Starting Wyckoff positions:
#
#    1    12e     0.3723   0.0000   0.0000
#    2    48k     0.3452   0.3452  -0.1363
#
#   Coordination Sequence :
#
# PCOD1532383 V2B8O17         R =  0.0032  229
#   2
#  12 48
#    5  12  24  32  56  84 108 161 194 237
#    3   8  21  37  57  81 116 147 188 238
#
#_framework_density   20.59
#
