data_[Ti4V4O16]
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 [C2/m]
_cell_length_a [12.3893]
_cell_length_b [3.7936]
_cell_length_c [6.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiVO4]
_chemical_formula_sum '[Ti4 V4 O16]'
_cell_volume [291.6510]
_cell_formula_units_Z [4]
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  4  0.0982  0.5000  0.7021  1.0
  V  V1  4  0.2013  0.5000  0.2882  1.0
  O  O2  4  0.0564  0.5000  0.3689  1.0
  O  O3  4  0.1356  0.5000  0.0136  1.0
  O  O4  4  0.1388  0.0000  0.7111  1.0
  O  O5  4  0.2408  0.0000  0.3598  1.0
]