data_[Tm4Tl4Cd4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0987]
_cell_length_b [4.0397]
_cell_length_c [12.2851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmTlCdS3]
_chemical_formula_sum '[Tm4 Tl4 Cd4 S12]'
_cell_volume [600.4432]
_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
[
  Tm  Tm0  4  0.0348  0.7500  0.3435  1
  Tl  Tl1  4  0.1418  0.7500  0.9804  1
  Cd  Cd2  4  0.2491  0.2500  0.1954  1
  S  S3  4  0.0372  0.2500  0.1906  1
  S  S4  4  0.0906  0.7500  0.5648  1
  S  S5  4  0.2433  0.2500  0.8267  1
]