data_[V3Ni1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3924]
_cell_length_b [5.6517]
_cell_length_c [7.0985]
_cell_angle_alpha [88.8992]
_cell_angle_beta [89.2577]
_cell_angle_gamma [89.8640]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3NiO8]
_chemical_formula_sum '[V3 Ni1 O8]'
_cell_volume [216.2783]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  V  V0  1  0.0085  0.9238  0.8780  1
  V  V1  1  0.5000  0.5765  0.3718  1
  V  V2  1  0.9975  0.4276  0.6287  1
  Ni  Ni3  1  0.4975  0.0856  0.1244  1
  O  O4  1  0.3158  0.9468  0.9192  1
  O  O5  1  0.3235  0.4630  0.5711  1
  O  O6  1  0.4356  0.8664  0.3337  1
  O  O7  1  0.4378  0.4185  0.1773  1
  O  O8  1  0.8226  0.5347  0.4291  1
  O  O9  1  0.8454  0.0163  0.0677  1
  O  O10  1  0.9245  0.6230  0.8193  1
  O  O11  1  0.9396  0.1180  0.6799  1
]