data_[Ti2V2O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.5648]
_cell_length_b [5.4857]
_cell_length_c [4.9761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TiVO4]
_chemical_formula_sum '[Ti2 V2 O8]'
_cell_volume [124.5945]
_cell_formula_units_Z [2]
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  2  0.0000  0.1725  0.2500  1.0
  V  V1  2  0.5000  0.3362  0.7500  1.0
  O  O2  4  0.2276  0.1260  0.5832  1.0
  O  O3  4  0.2742  0.3796  0.0842  1.0
]