data_PCOD1534381
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1534381 R =  0.0129
Probable space group: P 4/M B M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         17.0179
_cell_length_b         17.0179
_cell_length_c         17.3686
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5030.11
_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      0.57708   0.07381   0.00187
V2      0.42376   0.92401   0.00232
V3      0.92264   0.57485  -0.00181
V4      0.07406   0.42336   0.00069
B5      0.64263  -0.03400   0.13024
B6     -0.64404   0.03666   0.12676
B7      0.03710   0.64453   0.12538
B8     -0.03428  -0.63782   0.13070
B9     -0.13891   0.46626  -0.13272
B10      1.14430   0.53565  -0.12794
B11      0.46606   1.14092  -0.12835
B12      0.53385  -0.14466  -0.12864
B13     -0.64053   0.03421  -0.13010
B14      0.64144  -0.03881  -0.12992
B15     -0.03298  -0.64791  -0.12835
B16      0.03753   0.64381  -0.12884
B17      1.14454   0.53691   0.12685
B18     -0.14339   0.46882   0.13147
B19      0.53403  -0.14362   0.13015
B20      0.46212   1.14719   0.12188
B21     -0.24110   0.37201  -0.07697
B22      0.24169  -0.36434  -0.07216
B23     -0.36817  -0.24556  -0.07790
B24      0.36631   0.24450  -0.07893
B25      0.74146   0.86250   0.07511
B26      0.25561   0.13555   0.07221
B27      0.86399   0.26140   0.07162
B28      0.13775   0.74352   0.07467
B29      0.24572  -0.36471   0.07841
B30     -0.24138   0.36902   0.07486
B31      0.35795   0.24508   0.07310
B32     -0.36918  -0.24374   0.07222
B33      0.26117   0.13698  -0.08034
B34      0.74191   0.86106  -0.07335
B35      0.13442   0.74463  -0.07529
B36      0.86114   0.25839  -0.07882
O1      0.62511   0.03177   0.08727
O2      0.62228   0.01928  -0.07820
O3      0.49966  -0.00026   0.00751
O4      0.52243   0.12525  -0.07389
O5      0.52190   0.13534   0.07008
O6      0.48173   0.87238  -0.07040
O7      0.47354   0.87055   0.07930
O8      0.36660   0.97627   0.07501
O9      0.37412   0.97893  -0.07391
O10      0.99426   0.49492  -0.00142
O11      0.98043   0.62670   0.07174
O12      0.87524   0.53079  -0.08667
O13      0.98249   0.62798  -0.07286
O14      0.87093   0.52802   0.07925
O15      0.12388   0.47703  -0.07707
O16      0.12972   0.48631   0.06677
O17      0.03214   0.38012   0.08881
O18      0.02637   0.36672  -0.07651
O19      0.57967  -0.08045   0.15129
O20      0.71149  -0.07361   0.11434
O21     -0.71392   0.07705   0.11833
O22     -0.57922   0.08151   0.14508
O23      0.07565   0.71539   0.11758
O24      0.08216   0.58238   0.15141
O25     -0.07973  -0.57544   0.15481
O26     -0.07313  -0.70548   0.10967
O27     -0.21136   0.43132  -0.12250
O28     -0.07668   0.41702  -0.14948
O29      1.08406   0.58283  -0.15414
O30      1.21513   0.57319  -0.11578
O31      0.42815   1.21190  -0.11887
O32      0.42279   1.07792  -0.15436
O33      0.57947  -0.08375  -0.15600
O34      0.57181  -0.21611  -0.12301
O35     -0.71027   0.07521  -0.12336
O36      0.71120  -0.07754  -0.11554
O37     -0.07432  -0.71720  -0.12053
O38      0.07392   0.71586  -0.11993
O39      1.21640   0.57467   0.12260
O40     -0.21297   0.42846   0.12121
O41      0.57188  -0.21439   0.11876
O42      0.41935   1.21582   0.11652
O43     -0.25673   0.38870  -0.00081
O44     -0.20806   0.29910  -0.09071
O45      0.26337  -0.38132   0.00253
O46      0.20583  -0.29294  -0.08528
O47     -0.38776  -0.26321  -0.00265
O48     -0.29566  -0.20976  -0.08561
O49      0.37683   0.26308  -0.00223
O50      0.29454   0.20959  -0.09414
O51      0.76650   0.87625   0.00074
O52      0.70273   0.79179   0.08437
O53      0.28612   0.20963   0.08583
O54      0.24274   0.11978  -0.00467
O55      0.87555   0.23741  -0.00335
O56      0.79205   0.29595   0.08636
O57      0.11977   0.76506   0.00012
O58      0.20894   0.70705   0.08784
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Starting Wyckoff positions:
#
#    1     4g     0.5732   0.0732   0.0000
#    2    16l     0.6542  -0.0307   0.1472
#    3    16l    -0.2574   0.3706  -0.0881
#
#   Coordination Sequence :
#
# PCOD1534381 V2B16O29        R =  0.0129  127
#   3
#   4 16 16
#    5   8   4   0   0   0   0   0   0   0
#    3   6   6   2   0   0   0   0   0   0
#    3   4   4   4   2   0   0   0   0   0
#
#_framework_density    7.16
#
