data_[Tl6Cd16Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6270]
_cell_length_b [12.2210]
_cell_length_c [13.5845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl3Cd8Sn3]
_chemical_formula_sum '[Tl6 Cd16 Sn6]'
_cell_volume [768.1530]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  4  0.0000  0.0000  0.2076  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Cd  Cd2  8  0.0000  0.2836  0.3392  1.0
  Cd  Cd3  8  0.0000  0.3794  0.1378  1.0
  Sn  Sn4  4  0.0000  0.1815  0.0000  1.0
  Sn  Sn5  2  0.0000  0.5000  0.5000  1.0
]