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 [Pmn2_1]
_cell_length_a [3.8688]
_cell_length_b [3.7239]
_cell_length_c [9.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiVO4]
_chemical_formula_sum '[Ti2 V2 O8]'
_cell_volume [140.0526]
_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  0.2584  0.7576  1.0
  V  V1  2  0.0000  0.7837  0.4955  1.0
  O  O2  2  0.0000  0.2538  0.9559  1.0
  O  O3  2  0.0000  0.2541  0.5377  1.0
  O  O4  2  0.0000  0.7510  0.2968  1.0
  O  O5  2  0.0000  0.7543  0.7064  1.0
]