data_[Tl12In20]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2194]
_cell_length_b [15.6711]
_cell_length_c [10.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3In5]
_chemical_formula_sum '[Tl12 In20]'
_cell_volume [957.8089]
_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  0.1867  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2250  0.0000  1.0
  Tl  Tl2  4  0.2193  0.5000  0.9014  1.0
  In  In3  8  0.1069  0.3439  0.6944  1.0
  In  In4  8  0.1730  0.8997  0.7914  1.0
  In  In5  4  0.2496  0.0000  0.4925  1.0
]