data_[Ta4Ti12O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7760]
_cell_length_b [4.4090]
_cell_length_c [7.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaTi3O]
_chemical_formula_sum '[Ta4 Ti12 O4]'
_cell_volume [292.4543]
_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
[
  Ta  Ta0  4  0.1186  0.5000  0.4334  1.0
  Ti  Ti1  4  0.1018  0.0000  0.2031  1.0
  Ti  Ti2  4  0.1307  0.5000  0.9393  1.0
  Ti  Ti3  4  0.1318  0.0000  0.6583  1.0
  O  O4  4  0.1337  0.0000  0.9419  1.0
]