data_[Tb4Th4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2255]
_cell_length_b [21.1274]
_cell_length_c [7.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TbThSe3]
_chemical_formula_sum '[Tb4 Th4 Se12]'
_cell_volume [652.1445]
_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
[
  Tb  Tb0  4  0.0000  0.1633  0.5096  1
  Th  Th1  4  0.0000  0.3391  0.5060  1
  Se  Se2  4  0.0000  0.0914  0.1812  1
  Se  Se3  4  0.0000  0.2506  0.8407  1
  Se  Se4  4  0.0000  0.4058  0.1684  1
]