data_[Tl1Cd1S1Cl1]
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
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2309]
_cell_length_b [4.2309]
_cell_length_c [7.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TlCdSCl]
_chemical_formula_sum '[Tl1 Cd1 S1 Cl1]'
_cell_volume [119.2450]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5566  1.0
  Cd  Cd1  1  0.3333  0.6667  0.9729  1.0
  S  S2  1  0.6667  0.3333  0.8637  1.0
  Cl  Cl3  1  0.3333  0.6667  0.3097  1.0
]