data_[Tb3Th3S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8223]
_cell_length_b [3.8223]
_cell_length_c [21.5929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbThS2]
_chemical_formula_sum '[Tb3 Th3 S6]'
_cell_volume [273.2032]
_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  0.5045  1
  Th  Th1  3  0.0000  0.0000  0.3298  1
  S  S2  3  0.0000  0.0000  0.7532  1
  S  S3  3  0.0000  0.0000  0.9125  1
]