data_PCOD1531540
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB3O7          PCOD1531540 R =  0.0121
Probable space group: P 6/M
;
_chemical_formula_sum  "V B3 O7"
_cell_formula_units_Z    6
_cell_length_a         16.6332
_cell_length_b         16.6332
_cell_length_c         14.3139
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3429.58
_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      0.19197   0.61689   0.50189
V2      0.38148   0.57791   0.49471
V3      0.41986   0.80538   0.48887
V4      0.80792   0.38850   0.50156
V5      0.61620   0.42641   0.50331
V6      0.58155   0.19727   0.50041
B7      0.35499   0.38244   0.49301
B8     -0.38806  -0.02482   0.49592
B9      0.02094  -0.36366   0.50178
B10     -0.36250  -0.38442   0.49733
B11      0.38883   0.02598   0.49842
B12     -0.01868   0.36905   0.49728
B13      0.52056   0.57790   0.63712
B14     -0.58669  -0.06313   0.63488
B15      0.06356  -0.52207   0.64097
B16     -0.53646  -0.59208   0.63703
B17      0.58138   0.05845   0.63867
B18     -0.06269   0.52181   0.64259
B19     -0.52463  -0.58513  -0.63792
B20      0.58587   0.06443  -0.64087
B21     -0.06023   0.52522  -0.64033
B22      0.52109   0.58871  -0.64037
B23     -0.58583  -0.05862  -0.64496
B24      0.06487  -0.51817  -0.64348
O1      0.26582   0.56422   0.49970
O2      0.29343   0.73240   0.49098
O3      0.11467   0.66550   0.50357
O4      0.14355   0.55657   0.61235
O5      0.14246   0.55978   0.39039
O6      0.43271   0.70366   0.50620
O7      0.33415   0.45260   0.48365
O8      0.44509   0.58016   0.59978
O9      0.44635   0.59778   0.38615
O10      0.54583   0.88230   0.48890
O11      0.41271   0.86053   0.59668
O12      0.40934   0.85945   0.38191
O13      0.73194   0.43886   0.50285
O14      0.70798   0.27144   0.50190
O15      0.88855   0.34377   0.49961
O16      0.85588   0.44534   0.61346
O17      0.85893   0.45062   0.39255
O18      0.56946   0.30036   0.49630
O19      0.66906   0.55332   0.48961
O20      0.53636   0.40014   0.60177
O21      0.55290   0.41400   0.39453
O22      0.45611   0.11879   0.49837
O23      0.59033   0.14076   0.60658
O24      0.59272   0.14575   0.39172
O25      0.38652   0.37463   0.57997
O26      0.39672   0.36809   0.41658
O27     -0.38338   0.01745   0.58011
O28     -0.37495   0.02620   0.41570
O29     -0.02841  -0.40319   0.58245
O30     -0.02240  -0.39811   0.41723
O31     -0.40104  -0.38322   0.58219
O32     -0.40308  -0.37187   0.41862
O33      0.37466  -0.02279   0.58032
O34      0.37657  -0.02235   0.41636
O35      0.02900   0.40378   0.57992
O36      0.02871   0.40554   0.41509
O37      0.49455   0.49338   0.67914
O38     -0.50406  -0.00157   0.67797
O39      0.00014  -0.50081   0.67921
O40     -0.50509  -0.49949  -0.67207
O41      0.50062   0.00461  -0.68025
O42      0.00021   0.50166  -0.68124
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     6k     0.1919   0.6216   0.5000
#    2     6k     0.3221   0.3436   0.5000
#    3    12l     0.5382   0.5981   0.6722
#
#   Coordination Sequence :
#
# PCOD1531540 VB3O7           R =  0.0121  175
#   2
#   6 18
#    5   9   7   4  10  18  14   8  20   0
#    3   5   9  12   8   6  16  24  16   0
#
#_framework_density    7.00
#
