data_[Tl1In12Sn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0347]
_cell_length_b [5.0347]
_cell_length_c [17.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tl(In4Sn)3]
_chemical_formula_sum '[Tl1 In12 Sn3]'
_cell_volume [441.2393]
_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  0.0000  1
  In  In1  4  0.0000  0.5000  0.1287  1
  In  In2  4  0.0000  0.5000  0.3750  1
  In  In3  2  0.5000  0.5000  0.2524  1
  In  In4  1  0.5000  0.5000  0.0000  1
  In  In5  1  0.5000  0.5000  0.5000  1
  Sn  Sn6  2  0.0000  0.0000  0.2497  1
  Sn  Sn7  1  0.0000  0.0000  0.5000  1
]