data_PCOD1531493
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1531493 R =  0.0148
Probable space group: P 64
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    3
_cell_length_a         16.9426
_cell_length_b         16.9426
_cell_length_c         10.8679
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2701.69
_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      0.50937   0.50213   0.72010
B2      0.50440  -0.00609   0.06020
B3     -0.01201   0.48416   0.38887
B4      0.49624   0.49426   0.46768
B5      0.49986  -0.01295   0.80773
B6      0.00000   0.49557   0.13719
B7      0.64572   0.15049   0.14384
B8     -0.16021   0.48638   0.47118
B9     -0.49402  -0.64802  -0.18961
B10     -0.64725  -0.14985   0.14123
B11      0.14261  -0.49463   0.48431
B12      0.48644   0.63851  -0.19198
B13      0.48378   0.33816   0.38966
B14     -0.35663   0.14455   0.73371
B15     -0.14815  -0.49831   0.06592
B16     -0.50332  -0.35467   0.39767
B17      0.34386  -0.15508   0.72789
B18      0.14876   0.49288   0.06358
B19     -0.49233  -0.26884   0.60313
B20      0.25932  -0.21906   0.93411
B21      0.21827   0.48528   0.27479
B22      0.49871   0.29357   0.59699
B23     -0.26150   0.22112   0.93830
B24     -0.22303  -0.48231   0.27131
V25      0.31335  -0.36500   0.90795
V26      0.36596   0.68344   1.24088
V27     -0.69222  -0.32384   0.57243
V28     -0.31426   0.36538   0.91300
V29     -0.36682  -0.68319   1.24523
V30      0.67704   0.31359   0.57911
O1      0.50325   0.49830   0.59395
O2      0.49619   0.56408   0.78500
O3      0.51360   0.43525   0.78562
O4      0.57260   0.06492   0.12402
O5      0.43035  -0.06646   0.12834
O6      0.50161  -0.01088  -0.06580
O7     -0.00166   0.49013   0.26339
O8     -0.09270   0.46682   0.44190
O9      0.05620   0.49101   0.46404
O10      0.50183   0.42660   0.40485
O11      0.48661   0.55958   0.40450
O12      0.43294  -0.08646   0.74439
O13      0.56267   0.06337   0.74445
O14      0.07341   0.50353   0.07226
O15     -0.07445   0.48874   0.07622
O16      0.71048   0.18104   0.05225
O17      0.63436   0.21086   0.21524
O18     -0.23010   0.42971   0.54864
O19     -0.17928   0.53307   0.38321
O20     -0.42696  -0.64800  -0.11781
O21     -0.53164  -0.71003  -0.28469
O22     -0.70862  -0.17616   0.04568
O23     -0.64235  -0.21410   0.21254
O24      0.19554  -0.43100   0.57171
O25      0.18075  -0.51647   0.38774
O26      0.41599   0.62721  -0.11758
O27      0.51876   0.70479  -0.28169
O28      0.44841   0.28400   0.49284
O29      0.53121   0.31668   0.30549
O30     -0.29831   0.17129   0.83263
O31     -0.34348   0.20268   0.63715
O32     -0.16976  -0.46401   0.16758
O33     -0.21162  -0.53307  -0.02734
O34     -0.46926  -0.30165   0.50177
O35     -0.53704  -0.32422   0.30496
O36      0.28710  -0.16921   0.82665
O37      0.31413  -0.21900   0.63475
O38      0.16697   0.45925   0.16873
O39      0.21267   0.53426  -0.02826
O40     -0.56721  -0.25855   0.58805
O41      0.24963  -0.30467   0.92471
O42      0.30383   0.55907   0.25642
O43      0.59152   0.34932   0.57973
O44     -0.24700   0.30861   0.93304
O45     -0.30763  -0.55938   0.26594
O46      0.30795  -0.35294   0.73851
O47      0.34990  -0.33535   1.07116
O48      0.33580   0.68982   1.40372
O49     -0.30938   0.34625   0.74486
O50     -0.34917   0.33804   1.07682
O51     -0.34011  -0.69435   1.40825
#
#_symmetry_space_group_name_H-M  P 64
#_symmetry_Int_Tables_number  172
#
#   Starting Wyckoff positions:
#
#    1     3b     0.5000   0.5000   0.7096
#    2     3b     0.5000   0.5000   0.4853
#    3     6c     0.6478   0.1654   0.1527
#    4     6c     0.4944   0.3405   0.3987
#    5     6c    -0.4957  -0.2808   0.5956
#    6     6c     0.3149  -0.3929   0.9030
#
#   Coordination Sequence :
#
# PCOD1531493 V2B8O17         R =  0.0148  172
#   4
#   6 12  6  6
#    3   6  10  20  29  38  51  71  88 101
#    3   7  11  18  28  39  51  66  87 103
#    3   6  10  17  27  38  52  64  78 104
#    5  10  16  22  31  45  58  70  86 114
#
#_framework_density   11.10
#
