data_PCOD1534302
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB3O7          PCOD1534302 R =  0.0108
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V B3 O7"
_cell_formula_units_Z    8
_cell_length_a         15.9618
_cell_length_b         15.9618
_cell_length_c         17.9220
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4566.17
_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      0.80380   0.08069   0.01576
B2      0.19746   0.91680   0.00062
B3      0.91643   0.80113   0.00988
B4      0.08450   0.20029  -0.00814
B5      0.20075   0.08412   0.01650
B6      0.79787   0.91427  -0.00668
B7      0.08524   0.79665   0.00924
B8      0.91436   0.20295  -0.00546
V9      0.61139  -0.11667  -0.00547
V10     -0.61257   0.11653   0.00162
V11      0.11233   0.61289  -0.00177
V12     -0.11310  -0.61052   0.00410
V13     -0.61519  -0.11031  -0.00349
V14      0.61632   0.11004   0.00160
V15     -0.11492   0.61485   0.00008
V16      0.11313  -0.61278   0.00422
B17     -0.58196  -0.07448  -0.17092
B18      0.58483   0.08090  -0.16762
B19      0.08563  -0.58374  -0.16551
B20     -0.07982   0.57552  -0.16653
B21      0.58280  -0.08940   0.16284
B22     -0.57579   0.08058   0.17172
B23     -0.07819  -0.58081   0.17219
B24      0.08003   0.58857   0.16499
B25      0.58405   0.07205   0.17018
B26     -0.57921  -0.07934   0.16765
B27     -0.08222   0.57938   0.17023
B28      0.08549  -0.57453   0.16921
B29     -0.57953   0.08688  -0.16505
B30      0.58154  -0.07813  -0.17329
B31      0.08250   0.57699  -0.17070
B32     -0.07655  -0.58634  -0.16357
O1      0.87285   0.12767  -0.00239
O2      0.72816   0.12028   0.02627
O3      0.80434  -0.00388   0.00081
O4      0.12681   0.87118   0.01719
O5      0.19890   1.00084   0.01676
O6      0.27119   0.87676  -0.01611
O7      0.87385   0.87554   0.00321
O8      0.98216   0.79553   0.05889
O9      0.87668   0.72933  -0.01355
O10      0.12789   0.12686   0.00148
O11     -0.00137   0.20040  -0.00912
O12      0.12749   0.27379   0.00264
O13      0.27521   0.12638   0.02549
O14      0.72491   0.86885  -0.00346
O15      0.12958   0.72577  -0.00921
O16      0.87084   0.27588   0.00660
O17      0.62661  -0.00366   0.00311
O18      0.60738  -0.12470   0.09617
O19      0.61373  -0.10857  -0.10725
O20      0.49876  -0.09868  -0.00750
O21     -0.62716   0.00329  -0.00245
O22     -0.59556   0.11311   0.10278
O23     -0.61337   0.12036  -0.10096
O24     -0.49839   0.10124  -0.00617
O25     -0.00107   0.62767  -0.00170
O26      0.11088   0.62215   0.09980
O27      0.11283   0.60605  -0.10347
O28      0.09680   0.50031   0.00540
O29     -0.00003  -0.62825   0.00492
O30     -0.11232  -0.60841   0.10605
O31     -0.11053  -0.61493  -0.09772
O32     -0.13489  -0.49847  -0.00035
O33     -0.61178  -0.10918  -0.10589
O34     -0.60318  -0.10912   0.09872
O35      0.61831   0.10701  -0.10084
O36      0.60050   0.11039   0.10299
O37     -0.11360   0.60806  -0.10218
O38     -0.11272   0.60421   0.10200
O39      0.11578  -0.61021  -0.09757
O40      0.11659  -0.61264   0.10600
O41     -0.60471   0.00733  -0.18492
O42     -0.50094  -0.09663  -0.18920
O43      0.60703   0.00193  -0.19210
O44      0.50324   0.10489  -0.18033
O45      0.00453  -0.60919  -0.18024
O46      0.10564  -0.50373  -0.18885
O47      0.00056   0.59918  -0.18549
O48     -0.10009   0.49376  -0.18367
O49      0.61153  -0.00945   0.17766
O50      0.50144  -0.10201   0.18654
O51     -0.60549   0.00065   0.18555
O52     -0.49469   0.09156   0.19716
O53      0.00469  -0.59833   0.18684
O54     -0.10241  -0.50090   0.19250
O55     -0.00165   0.60610   0.18497
O56      0.10619   0.50824   0.18102
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     8p     0.7955   0.0840   0.0000
#    2     8p     0.6217  -0.0985   0.0000
#    3    16u    -0.5969  -0.0880  -0.1872
#
#   Coordination Sequence :
#
# PCOD1534302 VB3O7           R =  0.0108  123
#   3
#   8  8 16
#    3   7  13  16  17  20  26  35  42   0
#    5   8   7  10  19  26  27  26  30   0
#    3   5   6   6  10  19  26  27  26   0
#
#_framework_density    7.01
#
