data_PCOD1534331
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1534331 R =  0.0126
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    4
_cell_length_a         14.1724
_cell_length_b         14.1724
_cell_length_c         16.6532
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3344.92
_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      0.22312   0.10474   0.82379
B2      0.77648   0.89236   0.82077
B3      0.90288   0.21818   0.81090
B4      0.09528   0.78199   0.81321
B5      0.78393   0.09812   0.18818
B6      0.22288   0.89692   0.18041
B7      0.09796   0.21874   0.18951
B8      0.89857   0.77997   0.17769
B9      0.75817   0.90329   0.17696
B10      0.23507   0.09573   0.18050
B11      0.09592   0.76128   0.18395
B12      0.90340   0.24059   0.18054
B13      0.22865   0.90575   0.81702
B14      0.76690   0.09487   0.81425
B15      0.90320   0.75280   0.81732
B16      0.09601   0.23981   0.81439
B17      0.16548   0.28971   0.67829
B18     -0.16044  -0.29370   0.68238
B19     -0.28930   0.16405   0.68448
B20      0.28886  -0.16536   0.68477
B21     -0.16023   0.29575  -0.68659
B22      0.15899  -0.29225  -0.67831
B23      0.29349   0.16076  -0.68871
B24     -0.28813  -0.15924  -0.68771
B25     -0.16166  -0.28533  -0.68579
B26      0.16677   0.28732  -0.67684
B27      0.28516  -0.16163  -0.68263
B28     -0.28607   0.16283  -0.68041
B29      0.15987  -0.28844   0.67828
B30     -0.16037   0.29134   0.67641
B31     -0.28716  -0.16283   0.68600
B32      0.29474   0.15838   0.68856
V33      0.17657  -0.00012  -0.60595
V34     -0.17806   0.00567  -0.59869
V35      0.00184   0.18922  -0.60532
V36     -0.00015  -0.17831  -0.60488
V37     -0.17664  -0.00049   0.60880
V38      0.18652   0.00638   0.61313
V39      0.00198  -0.17605   0.60658
V40      0.00059   0.18593   0.61309
O1      0.14170   0.15668   0.83275
O2      0.28872   0.13608   0.76908
O3      0.22511   0.01275   0.84918
O4      0.85464   0.83565   0.82995
O5      0.77676   0.98237   0.85092
O6      0.70966   0.86639   0.76503
O7      0.85448   0.13554   0.82459
O8      0.98583   0.23546   0.85039
O9      0.86981   0.28146   0.75492
O10      0.14101   0.86629   0.82773
O11      0.02441   0.75379   0.86389
O12      0.12958   0.71989   0.75674
O13      0.86144   0.15344   0.17101
O14      0.78893   0.00242   0.17635
O15      0.71747   0.13378   0.24041
O16      0.14127   0.84554   0.16890
O17      0.22715   0.98875   0.15482
O18      0.28525   0.86515   0.23775
O19      0.14707   0.13678   0.17447
O20      0.00940   0.23009   0.15785
O21      0.13068   0.28114   0.24617
O22      0.84362   0.85887   0.16507
O23      0.99055   0.77968   0.15205
O24      0.87021   0.71735   0.23600
O25      0.69888   0.86014   0.23171
O26      0.29792   0.14280   0.22985
O27      0.13603   0.70315   0.24113
O28      0.85682   0.30145   0.23174
O29      0.28732   0.85658   0.76564
O30      0.70690   0.14605   0.76597
O31      0.86504   0.69136   0.76153
O32      0.13852   0.29665   0.75774
O33      0.24670   0.23852   0.66521
O34      0.09324   0.27469   0.62402
O35     -0.24691  -0.25014   0.67234
O36     -0.08858  -0.26303   0.63289
O37     -0.24541   0.24684   0.66141
O38     -0.26606   0.08468   0.64096
O39      0.24853  -0.25102   0.66494
O40      0.26793  -0.09159   0.63379
O41     -0.24096   0.24724  -0.66512
O42     -0.08152   0.27881  -0.64002
O43      0.24390  -0.24717  -0.66452
O44      0.08625  -0.27064  -0.62625
O45      0.25491   0.24689  -0.66816
O46      0.26187   0.08771  -0.64116
O47     -0.25062  -0.24771  -0.67353
O48     -0.25375  -0.08709  -0.64054
O49     -0.09599  -0.25955  -0.62859
O50      0.10111   0.27040  -0.61717
O51      0.26593  -0.09032  -0.62845
O52     -0.26996   0.09075  -0.62650
O53      0.09236  -0.26685   0.62146
O54     -0.09071   0.27650   0.61957
O55     -0.26194  -0.09382   0.63177
O56      0.28992   0.08152   0.63758
O57      0.08526   0.09103  -0.60718
O58      0.08791  -0.08927  -0.63123
O59      0.18096   0.01040  -0.49659
O60     -0.09275   0.10213  -0.59952
O61     -0.08404  -0.08221  -0.59011
O62     -0.20657   0.03449  -0.49410
O63      0.00777   0.19480  -0.49589
O64     -0.00651  -0.21088  -0.49900
O65     -0.08204  -0.08319   0.63328
O66     -0.09029   0.09534   0.60793
O67      0.09470  -0.08570   0.61052
O68      0.08866   0.09187   0.61442
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1    16u     0.2495   0.1064   0.8229
#    2    16u     0.1558   0.3112   0.6880
#    3     8s     0.2009   0.0000  -0.6162
#
#   Coordination Sequence :
#
# PCOD1534331 V2B8O17         R =  0.0126  123
#   3
#  16 16  8
#    3   5   7   8   8   6   2   0   0   0
#    3   6  10  11   7   2   0   0   0   0
#    5  11  13   8   2   0   0   0   0   0
#
#_framework_density   11.96
#
