data_PCOD1531811
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB3O7          PCOD1531811 R =  0.0141
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V B3 O7"
_cell_formula_units_Z    6
_cell_length_a         18.6207
_cell_length_b         18.6207
_cell_length_c         13.1237
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3940.75
_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      0.20881   0.00435   0.40321
B2      0.00460   0.20899   0.40410
B3      0.78425   0.78401   0.40280
B4      0.21647   0.00280   0.59075
B5      0.00156   0.20942   0.59468
B6      0.78532   0.78749   0.59720
B7      0.07364  -0.12558   0.32545
B8      0.14338   0.22279   0.31537
B9     -0.21016  -0.08032   0.31646
B10      0.07933  -0.12312  -0.32355
B11      0.13573   0.21183  -0.31879
B12     -0.21202  -0.08104  -0.31383
B13     -0.12959   0.07442  -0.32352
B14      0.21031   0.13106  -0.32154
B15     -0.07616  -0.20268  -0.31867
B16     -0.13210   0.07509   0.32464
B17      0.21566   0.13969   0.31684
B18     -0.08137  -0.20942   0.31559
V19     -0.10486   0.00298  -0.13590
V20      0.00454  -0.10417  -0.13313
V21      0.11335   0.11185  -0.13534
V22     -0.10912   0.00545   0.13711
V23      0.00158  -0.10038   0.13785
V24      0.11203   0.11682   0.13712
O1      0.24612   0.00381   0.49407
O2      0.13317  -0.06550   0.38646
O3      0.21742   0.07968   0.37591
O4      0.00347   0.24080   0.49887
O5      0.08035   0.22211   0.37058
O6     -0.06519   0.13608   0.37655
O7      0.75675   0.75785   0.50067
O8      0.77941   0.85137   0.36894
O9      0.84961   0.77507   0.37060
O10      0.14555  -0.06917   0.61784
O11      0.22218   0.07631   0.62099
O12      0.07569   0.21811   0.62712
O13     -0.06958   0.13606   0.61722
O14      0.77185   0.84957   0.63167
O15      0.85680   0.78906   0.62753
O16     -0.00533  -0.17579   0.36328
O17      0.07699  -0.10551   0.22348
O18      0.18778   0.18935   0.35868
O19      0.13068   0.20844   0.21165
O20     -0.17450  -0.00421   0.36446
O21     -0.19256  -0.07712   0.21365
O22      0.00086  -0.16798  -0.36477
O23      0.08121  -0.10505  -0.22104
O24      0.17675   0.17549  -0.36409
O25      0.12177   0.19680  -0.21552
O26     -0.17671  -0.00493  -0.36212
O27     -0.18929  -0.07749  -0.21297
O28     -0.11237   0.07754  -0.22077
O29      0.19286   0.11290  -0.21943
O30     -0.07335  -0.18586  -0.21544
O31     -0.12635   0.07588   0.21933
O32      0.19567   0.11996   0.21524
O33     -0.07796  -0.18533   0.21527
O34     -0.07411  -0.07430  -0.10729
O35      0.00414   0.08218  -0.11635
O36     -0.12471   0.00876  -0.00053
O37      0.08264   0.00398  -0.10528
O38      0.00350  -0.12599   0.00335
O39      0.13125   0.13718   0.00035
O40     -0.07646  -0.07084   0.10866
O41      0.00150   0.08096   0.15442
O42      0.08011   0.00777   0.11108
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     6i     0.2186   0.0000   0.3932
#    2    12l     0.0941  -0.1445   0.3466
#    3     6i    -0.1205   0.0000  -0.1432
#
#   Coordination Sequence :
#
# PCOD1531811 VB3O7           R =  0.0141  189
#   3
#   6 12  6
#    3   6   9  12  12   8   9   9   6   0
#    3   6  10  12   8  10  10   6  12   0
#    5  10   9   8  10   8   9   9   6   0
#
#_framework_density    6.09
#
