data_[Tl12Cd4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1572]
_cell_length_b [9.8301]
_cell_length_c [6.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl3Cd]
_chemical_formula_sum '[Tl12 Cd4]'
_cell_volume [486.1478]
_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  8  0.2077  0.5207  0.6945  1.0
  Tl  Tl1  4  0.0135  0.2500  0.9411  1.0
  Cd  Cd2  4  0.0577  0.2500  0.4615  1.0
]