data_[Ti1V1Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1687]
_cell_length_b [5.1866]
_cell_length_c [5.4754]
_cell_angle_alpha [116.3768]
_cell_angle_beta [91.7556]
_cell_angle_gamma [119.4356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiV(FeO3)2]
_chemical_formula_sum '[Ti1 V1 Fe2 O6]'
_cell_volume [108.5409]
_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
[
  Ti  Ti0  1  0.3064  0.6028  0.9286  1.0
  V  V1  1  0.8149  0.6107  0.4397  1.0
  Fe  Fe2  1  0.0266  0.0439  0.0774  1.0
  Fe  Fe3  1  0.5218  0.0471  0.5701  1.0
  O  O4  1  0.0976  0.8043  0.2527  1.0
  O  O5  1  0.1982  0.7925  0.7477  1.0
  O  O6  1  0.4565  0.5537  0.2401  1.0
  O  O7  1  0.5817  0.5436  0.7365  1.0
  O  O8  1  0.7106  0.1752  0.2470  1.0
  O  O9  1  0.9473  0.1495  0.7450  1.0
]