data_[Tl1Cd2Cu1]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0213]
_cell_length_b [3.2814]
_cell_length_c [5.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlCd2Cu]
_chemical_formula_sum '[Tl1 Cd2 Cu1]'
_cell_volume [86.4668]
_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  0.5000  0.0000  0.5000  1
  Cd  Cd1  1  0.0000  0.0000  0.0000  1
  Cd  Cd2  1  0.5000  0.5000  0.0000  1
  Cu  Cu3  1  0.0000  0.5000  0.5000  1
]