data_[Tb3Th6Ti3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Th  1.3000  1.8000  1.0800
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2437]
_cell_length_b [5.2437]
_cell_length_c [14.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbTh2Ti]
_chemical_formula_sum '[Tb3 Th6 Ti3]'
_cell_volume [345.2610]
_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
[
  Tb  Tb0  3  0.0000  0.0000  0.5201  1
  Th  Th1  3  0.0000  0.0000  0.7661  1
  Th  Th2  3  0.0000  0.0000  0.9892  1
  Ti  Ti3  3  0.0000  0.0000  0.2245  1
]