data_[Tl4Sn4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9584]
_cell_length_b [10.8953]
_cell_length_c [7.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlSnCl3]
_chemical_formula_sum '[Tl4 Sn4 Cl12]'
_cell_volume [647.8605]
_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
[
  Tl  Tl0  4  0.0698  0.2500  0.0243  1.0
  Sn  Sn1  4  0.0000  0.0000  0.5000  1.0
  Cl  Cl2  8  0.1979  0.5542  0.8090  1.0
  Cl  Cl3  4  0.0337  0.7500  0.3916  1.0
]