data_[Tl4Cu4Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.9662]
_cell_length_b [5.0787]
_cell_length_c [21.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TlCuSn3]
_chemical_formula_sum '[Tl4 Cu4 Sn12]'
_cell_volume [538.3835]
_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  0.0000  0.2500  0.1769  1.0
  Cu  Cu1  4  0.0000  0.2500  0.5884  1.0
  Sn  Sn2  4  0.0000  0.2500  0.4452  1.0
  Sn  Sn3  4  0.0000  0.2500  0.7104  1.0
  Sn  Sn4  4  0.0000  0.2500  0.9527  1.0
]