data_[Ti3W3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  W  2.3600  1.3500  0.7667
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7140]
_cell_length_b [3.1237]
_cell_length_c [14.1824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TiWO4]
_chemical_formula_sum '[Ti3 W3 O12]'
_cell_volume [208.8355]
_cell_formula_units_Z [3]
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  0.0023  0.0000  0.3411  1.0
  Ti  Ti1  1  0.5000  0.5000  0.5000  1.0
  W  W2  2  0.4998  0.5000  0.1746  1.0
  W  W3  1  0.0000  0.0000  0.0000  1.0
  O  O4  2  0.1878  0.5000  0.4033  1.0
  O  O5  2  0.1925  0.5000  0.7239  1.0
  O  O6  2  0.2078  0.5000  0.0685  1.0
  O  O7  2  0.2892  0.0000  0.2420  1.0
  O  O8  2  0.2951  0.0000  0.8951  1.0
  O  O9  2  0.3131  0.0000  0.5636  1.0
]