data_[Tb4Tm4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2806]
_cell_length_b [3.8792]
_cell_length_c [15.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbTmS3]
_chemical_formula_sum '[Tb4 Tm4 S12]'
_cell_volume [427.2285]
_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  0.1413  0.2500  0.7970  1
  Tm  Tm1  4  0.2316  0.7500  0.5425  1
  S  S2  4  0.0108  0.2500  0.6061  1
  S  S3  4  0.1231  0.7500  0.9348  1
  S  S4  4  0.1509  0.2500  0.2167  1
]