data_PCOD1534459
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1534459 R =  0.0118
Probable space group: P 4/N M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         17.4811
_cell_length_b         17.4811
_cell_length_c         17.1677
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5246.26
_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      0.75450   0.24811   0.60758
V2      0.24980   0.75501   0.60525
V3      0.25471   0.74727   0.39866
V4      0.74452   0.25539   0.39979
B5      0.88569   0.17777   0.34378
B6     -0.39654   0.32398   0.33343
B7      0.32579   0.89276   0.34219
B8      0.18091  -0.39772   0.34663
B9     -0.90216   0.68685  -0.35472
B10      1.39821  -0.17620  -0.34328
B11      0.68214   1.39672  -0.34627
B12     -0.17758  -0.90033  -0.34131
B13     -0.89480  -0.17113  -0.33908
B14      1.39395   0.67981  -0.34235
B15      0.67918  -0.89532  -0.33752
B16     -0.17413   1.39452  -0.34328
B17      0.89240   0.32100   0.34447
B18     -0.40130   0.18207   0.34639
B19      0.32451  -0.39723   0.34101
B20      0.18174   0.89186   0.34188
B21      0.07721   0.96980   0.42265
B22      0.42028  -0.47432   0.43080
B23     -0.47531   0.08602   0.43960
B24      0.97334   0.41447   0.43392
B25     -0.08077   1.47158  -0.43656
B26      0.57896  -0.96606  -0.43012
B27      1.46521   0.57574  -0.43328
B28     -0.96651  -0.07567  -0.43852
B29     -0.07911  -0.97126  -0.43657
B30      0.58009   1.47284  -0.43136
B31      1.47452  -0.08058  -0.43583
B32     -0.97746   0.58612  -0.44364
B33      0.08034  -0.47437   0.42998
B34      0.42367   0.96866   0.43150
B35     -0.46273   0.42502   0.43119
B36      0.96690   0.07681   0.42670
O1      0.75642   0.27291   0.50419
O2      0.68047   0.17916   0.63621
O3      0.68286   0.32375   0.62304
O4      0.82508   0.17474   0.63333
O5      0.82740   0.32095   0.62760
O6      0.27175   0.76758   0.50164
O7      0.17209   0.68516   0.61773
O8      0.31762   0.68088   0.63659
O9      0.18159   0.82717   0.64047
O10      0.32484   0.82529   0.62718
O11      0.32644   0.81988   0.37331
O12      0.18181   0.81808   0.37069
O13      0.18222   0.67285   0.38255
O14      0.32653   0.67469   0.37404
O15      0.81463   0.18000   0.37877
O16      0.82183   0.32414   0.38047
O17      0.67969   0.32525   0.35444
O18      0.66929   0.18384   0.38301
O19      0.91453   0.24839   0.32269
O20      0.93676   0.12379   0.37033
O21     -0.42487   0.25184   0.31762
O22     -0.44269   0.37184   0.37640
O23      0.25356   0.92025   0.32517
O24      0.37839   0.94393   0.37126
O25      0.25198  -0.42387   0.32375
O26      0.12726  -0.44989   0.37089
O27     -0.95386   0.63743  -0.38800
O28     -0.92709   0.75743  -0.32938
O29      1.44976  -0.12583  -0.37549
O30      1.42438  -0.24897  -0.32579
O31      0.62850   1.44767  -0.37378
O32      0.75409   1.42347  -0.32709
O33     -0.12974  -0.95041  -0.37929
O34     -0.24969  -0.92571  -0.32100
O35     -0.93793  -0.11702  -0.37733
O36      1.44041   0.62697  -0.37814
O37      0.62471  -0.94244  -0.36971
O38     -0.12092   1.44437  -0.37361
O39      0.94767   0.36863   0.37454
O40     -0.45504   0.13589   0.38138
O41      0.37655  -0.44926   0.36958
O42      0.12604   0.94197   0.36683
O43      0.02551   1.02744   0.40887
O44      0.07414   0.93308   0.49352
O45      0.47383  -0.53051   0.41839
O46      0.42578  -0.43184   0.49788
O47     -0.52960   0.03137   0.42362
O48     -0.43016   0.07881   0.50473
O49      1.03341   0.46339   0.41982
O50      0.92862   0.42640   0.49869
O51     -0.03494   1.53489  -0.42759
O52      0.53111  -1.02785  -0.42175
O53      1.52641   0.52875  -0.41796
O54     -1.03107  -0.03266  -0.42653
O55     -0.07021  -0.92823  -0.50280
O56      0.57706   1.43330  -0.50048
O57      1.43199  -0.07569  -0.50291
O58     -0.93200   0.57320  -0.50754
#
#_symmetry_space_group_name_H-M  P 4/N M M
#_symmetry_Int_Tables_number  129
#
#   Starting Wyckoff positions:
#
#    1     4f     0.7500   0.2500   0.5853
#    2    16k     0.8934   0.1719   0.3125
#    3    16k     0.0884   0.9593   0.4342
#
#   Coordination Sequence :
#
# PCOD1534459 V2B16O29        R =  0.0118  129
#   3
#   4 16 16
#    5   8   8   8  12  20  28  24  22   0
#    3   6  10   9  12  18  23  26  28   0
#    3   5   8  12  13  13  19  29  33   0
#
#_framework_density    6.86
#
