data_PCOD1531463
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB3O7          PCOD1531463 R =  0.0123
Probable space group: P 65
;
_chemical_formula_sum  "V B3 O7"
_cell_formula_units_Z    6
_cell_length_a         18.3864
_cell_length_b         18.3864
_cell_length_c          7.6788
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2248.11
_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      0.25051   0.63392   0.87010
V2      0.34806   0.60639   0.51483
V3      0.39795   0.75619   0.18675
V4      0.74051   0.34971   0.37272
V5      0.64623   0.39020   0.02686
V6      0.59948   0.24988   0.70307
B7      0.17566   0.57827   0.51281
B8     -0.58518  -0.39499   0.16094
B9      0.40133  -0.19387   0.81622
B10     -0.18589  -0.59092   1.01590
B11      0.58043   0.39553   0.66569
B12     -0.40891   0.17999   0.34364
B13     -0.50836   0.05949   0.11888
B14     -0.05328  -0.54621  -0.19904
B15      0.55924   0.50658   0.46828
B16      0.49687  -0.05565   0.63212
B17      0.04648   0.54939   0.29331
B18     -0.55451  -0.49885  -0.02939
B19      0.57037   0.08277   0.82025
B20     -0.08709   0.49564   0.48987
B21     -0.48639  -0.56501   1.16258
B22     -0.57176  -0.07181   1.32852
B23      0.07756  -0.50540   0.99120
B24      0.48821   0.57194   0.65550
O1      0.31393   0.60120   0.74195
O2      0.18861   0.61853   0.67052
O3      0.32221   0.74005   0.78210
O4      0.15986   0.53219   0.93843
O5      0.29865   0.68261   1.08123
O6      0.36621   0.70054   0.39472
O7      0.23675   0.56142   0.45553
O8      0.44231   0.60700   0.59502
O9      0.36605   0.56871   0.30633
O10      0.43851   0.68704   0.12277
O11      0.43312   0.81291  -0.01891
O12      0.39498   0.84480   0.28708
O13      0.67545   0.38216   0.25169
O14      0.70108   0.30925   0.59260
O15      0.67012   0.24214   0.29596
O16      0.82789   0.44470   0.46705
O17      0.80343   0.36986   0.17400
O18      0.62348   0.28974  -0.07108
O19      0.63036   0.42338  -0.18777
O20      0.75674   0.43262  -0.03184
O21      0.58655   0.43665   0.11650
O22      0.56706   0.32014   0.60103
O23      0.61961   0.16557   0.76960
O24      0.55958   0.18832   0.50060
O25      0.10748   0.56214   0.41273
O26     -0.55148  -0.43718   0.07678
O27      0.45579  -0.13554   0.69987
O28     -0.11192  -0.55891   0.92596
O29      0.58010   0.45580   0.56107
O30     -0.46510   0.13108   0.21739
O31     -0.53137  -0.01658   0.19425
O32     -0.49018   0.06710  -0.05640
O33      0.01953  -0.54187  -0.14110
O34     -0.05349  -0.50846  -0.35293
O35      0.54530   0.56438   0.55311
O36      0.51344   0.47132   0.31909
O37      0.55554   0.01504   0.71897
O38      0.45626  -0.04332   0.49419
O39     -0.03365   0.52468   0.34923
O40      0.05710   0.53028   0.12569
O41     -0.53337  -0.55563   0.03446
O42     -0.54426  -0.48198  -0.20485
#
#_symmetry_space_group_name_H-M  P 65
#_symmetry_Int_Tables_number  170
#
#   Starting Wyckoff positions:
#
#    1     6a     0.2477   0.6483   0.8720
#    2     6a     0.1944   0.5983   0.4412
#    3     6a    -0.5007   0.0550   0.1344
#    4     6a     0.5708   0.0779   0.8227
#
#   Coordination Sequence :
#
# PCOD1531463 VB3O7           R =  0.0123  170
#   4
#   6  6  6  6
#    5  10  16  21  32  47  61  72  89 123
#    3   8  14  21  28  41  56  70  88 111
#    3   6  15  23  31  38  53  75  94 109
#    3   8  13  23  31  40  54  73  93 111
#
#_framework_density   10.68
#
