data_PCOD1531973
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB9O16         PCOD1531973 R =  0.0142
Probable space group: P C C 2
;
_chemical_formula_sum  "V B9 O16"
_cell_formula_units_Z    2
_cell_length_a         10.4903
_cell_length_b         19.5478
_cell_length_c         14.0266
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2876.34
_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      0.50558   0.49417   0.35763
V2      0.50424   0.50338   0.85342
B3      0.49853   0.49623   0.13046
B4      0.50651   0.50065   0.62984
B5      0.39646   0.41634   0.01424
B6     -0.40541  -0.41437   0.02244
B7      0.40214  -0.41694   0.51667
B8     -0.38068   0.41604   0.51749
B9      0.23010   0.54864   0.81359
B10     -0.22795  -0.53219   0.81253
B11      0.22596  -0.55057   1.30843
B12     -0.22085   0.54851   1.31596
B13      0.00148   0.50337   0.88477
B14      0.00293   0.49341   1.38268
B15     -0.01137   0.48721   1.07647
B16      0.02423   0.48177   1.57581
B17     -0.20283   0.56774   1.13401
B18      0.19956  -0.56750   1.12923
B19     -0.19052  -0.56644   1.63484
B20      0.19785   0.57077   1.62738
O1      0.50896   0.49448   0.22748
O2      0.58870   0.42574   0.42298
O3      0.43863   0.56625   0.42520
O4      0.34019   0.46309   0.35253
O5      0.66199   0.53681   0.35662
O6      0.53630   0.50201   0.72472
O7      0.34463   0.54228   0.86080
O8      0.43490   0.43284   0.92305
O9      0.66368   0.46541   0.86803
O10      0.56627   0.57320   0.92803
O11      0.48662   0.43602   0.08088
O12      0.50456   0.55780   0.08343
O13      0.52759   0.44179   0.57849
O14      0.49164   0.56184   0.58292
O15      0.27432   0.42290   0.04967
O16     -0.28468  -0.41392   0.06150
O17      0.27924  -0.42098   0.55122
O18     -0.25833   0.42313   0.55207
O19      0.11520   0.52322   0.84477
O20      0.23946   0.57082   0.72044
O21     -0.11338  -0.50359   0.83843
O22     -0.24892  -0.54502   0.71727
O23      0.23863  -0.58173   1.22067
O24      0.11259  -0.51952   1.33202
O25     -0.10967   0.51729   1.34451
O26     -0.22569   0.58113   1.22878
O27     -0.00059   0.48458   0.97910
O28      0.00613   0.47912   1.47881
O29     -0.11793   0.51547   1.11702
O30      0.10006   0.47842   1.12573
O31      0.08232   0.53932   1.61170
O32     -0.06113   0.44515   1.62987
#
#_symmetry_space_group_name_H-M  P C C 2
#_symmetry_Int_Tables_number   27
#
#   Starting Wyckoff positions:
#
#    1     2d     0.5000   0.5000   0.3303
#    2     2d     0.5000   0.5000   0.1170
#    3     4e     0.3857   0.4025  -0.0023
#    4     4e     0.2294   0.5235   0.8543
#    5     2c     0.0000   0.5000   0.8729
#    6     2c     0.0000   0.5000   1.0811
#    7     4e    -0.2098   0.5517   1.1466
#
#   Coordination Sequence :
#
# PCOD1531973 VB9O16          R =  0.0142   27
#   7
#   2  2  4  4  2  2  4
#    5   9  10  15  23  24  29  33  38   0
#    3   7  10  15  15  24  29  31  34   0
#    3   7  12  13  18  25  29  31  36   0
#    3   8  11  16  20  24  28  34  37   0
#    3   6  13  16  19  24  27  34  39   0
#    3   6   9  16  19  22  27  36  37   0
#    3   6  11  15  18  23  31  31  38   0
#
#_framework_density    6.95
#
