data_PCOD1534226
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1534226 R =  0.0122
Probable space group: P -4 M 2
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    1
_cell_length_a         12.6342
_cell_length_b         12.6342
_cell_length_c         18.6450
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2976.17
_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      0.74830   0.76339   0.00322
B2      0.27478   0.22574   0.01108
B3      0.75539   0.24312   0.00216
B4      0.24403   0.74657  -0.00731
B5      0.60211   0.60643   0.02439
B6     -0.59348  -0.61083  -0.01640
B7      0.61468  -0.59735  -0.00307
B8     -0.60827   0.59420   0.00853
B9      0.21417  -0.09915  -0.10219
B10     -0.20852   0.10434  -0.09991
B11     -0.09687  -0.20334   0.10335
B12      0.11753   0.20610   0.10612
B13      0.21633   0.09857  -0.09993
B14     -0.20926  -0.09504  -0.09958
B15     -0.08146   0.21027   0.09170
B16      0.10227  -0.21543   0.09661
V17      0.01628  -0.00099   0.09984
V18      0.00417   0.00238  -0.09192
O1      0.67244   0.68624   0.00950
O2      0.82749   0.76909   0.05365
O3      0.74556   0.83384  -0.05286
O4      0.19659   0.24103   0.06117
O5      0.25966   0.15931  -0.04612
O6      0.35249   0.30127   0.00665
O7      0.74307   0.17787  -0.05617
O8      0.84947   0.24353   0.03937
O9      0.68238   0.32152   0.01394
O10      0.31749   0.66717  -0.01280
O11      0.25353   0.83389  -0.05041
O12      0.16839   0.74261   0.04543
O13      0.49541   0.62483   0.01695
O14      0.63673   0.50323   0.02066
O15     -0.48593  -0.62045  -0.02616
O16     -0.63072  -0.51171   0.00066
O17      0.26048  -0.00060  -0.10924
O18      0.10510  -0.09849  -0.10948
O19     -0.25321   0.00482  -0.10421
O20     -0.09897   0.10380  -0.09871
O21     -0.00005  -0.25425   0.09991
O22     -0.08898  -0.09676   0.11892
O23      0.01932   0.25229   0.09608
O24      0.11829   0.09808   0.11856
O25      0.10733   0.10259  -0.10544
O26     -0.10021  -0.09674  -0.10561
O27     -0.08285   0.10426   0.10938
O28      0.11261  -0.10879   0.11118
O29     -0.01858  -0.00747   0.00482
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Starting Wyckoff positions:
#
#    1     4h     0.7418   0.7418   0.0000
#    2     4h     0.5988   0.5988   0.0000
#    3     8l     0.2247  -0.1041  -0.1133
#    4     2e     0.0000   0.0000   0.0861
#
#   Coordination Sequence :
#
# PCOD1534226 V2B16O29        R =  0.0122  115
#   4
#   4  4  8  2
#    3   6   9   8  15  22  19  22  27   0
#    3   5   9  16  19  15  13  18  29   0
#    3   6   8   7  12  20  26  26  27   0
#    5   8   4   8  12  20  24  32  32   0
#
#_framework_density    6.05
#
