data_PCOD1533246
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1533246 R =  0.0113
Probable space group: P M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    1
_cell_length_a         16.7214
_cell_length_b         18.5809
_cell_length_c         10.8054
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3357.22
_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      0.00259  -0.00445   0.32609
V2      0.00059   0.00477   0.66351
B3     -0.10455  -0.12016   0.19511
B4      0.11512   0.11089   0.20464
B5      0.10612  -0.11075  -0.21527
B6     -0.10807   0.11545  -0.20033
B7      0.10901   0.11618  -0.19721
B8     -0.11030  -0.11156  -0.21277
B9     -0.10507   0.11419   0.21666
B10      0.11298  -0.12025   0.20960
B11     -0.00202   0.20446  -0.12317
B12      0.00182  -0.19858  -0.13508
B13      0.00265   0.19937   0.12915
B14      0.00801  -0.20467   0.11920
B15     -0.18970  -0.07290  -0.00524
B16      0.19594   0.06816   0.00153
B17      0.17837  -0.06660  -0.00271
B18     -0.17970   0.06294   0.00953
O1     -0.00486   0.00648   0.49405
O2     -0.07455  -0.06666   0.26985
O3      0.08036   0.05967   0.27903
O4     -0.06987   0.06836   0.30103
O5      0.07513  -0.07639   0.29405
O6      0.07492  -0.06603   0.69503
O7     -0.07410   0.07228   0.71051
O8      0.07675   0.06820   0.71990
O9     -0.07479  -0.06214   0.71006
O10     -0.06037  -0.18204   0.17916
O11     -0.15306  -0.10205   0.09705
O12      0.07266   0.17262   0.17844
O13      0.16964   0.09028   0.11598
O14      0.06912  -0.17648  -0.19894
O15      0.13396  -0.08088  -0.10690
O16     -0.07156   0.18084  -0.17867
O17     -0.14345   0.08385  -0.09889
O18      0.06774   0.17921  -0.17651
O19      0.15803   0.09344  -0.10289
O20     -0.06856  -0.17344  -0.18526
O21     -0.16233  -0.08911  -0.12211
O22     -0.06602   0.17767   0.18952
O23     -0.14930   0.08537   0.12137
O24      0.07736  -0.18485   0.17944
O25      0.15172  -0.08773   0.11191
O26     -0.00189   0.21133   0.00372
O27      0.00734  -0.20449  -0.00828
O28     -0.21704  -0.00322   0.00915
O29      0.22054  -0.00278  -0.00578
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Starting Wyckoff positions:
#
#    1     2q     0.0000   0.0000   0.3616
#    2     8A    -0.1258  -0.1277   0.2324
#    3     4u     0.0000   0.2344  -0.1172
#    4     4y    -0.1731  -0.0757   0.0000
#
#   Coordination Sequence :
#
# PCOD1533246 V2B16O29        R =  0.0113   47
#   4
#   2  8  4  4
#    5  10  12   7   2   5  10  12   7   0
#    3   7  10   9  10   7   7   5   7   0
#    3   5   6   8  11  12   7   2   5   0
#    3   6   8  10  12  12   2   2   8   0
#
#_framework_density    5.36
#
