data_[Tl12In6Sn2]
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 [P2_1/m]
_cell_length_a [9.3593]
_cell_length_b [5.6711]
_cell_length_c [11.7235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6In3Sn]
_chemical_formula_sum '[Tl12 In6 Sn2]'
_cell_volume [592.0053]
_cell_formula_units_Z [2]
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  2  0.0014  0.2500  0.6561  1
  Tl  Tl1  2  0.0075  0.7500  0.8421  1
  Tl  Tl2  2  0.2054  0.2500  0.4598  1
  Tl  Tl3  2  0.2055  0.7500  0.1456  1
  Tl  Tl4  2  0.4003  0.7500  0.9405  1
  Tl  Tl5  2  0.4059  0.2500  0.2590  1
  In  In6  2  0.1975  0.2500  0.9595  1
  In  In7  2  0.2109  0.7500  0.6383  1
  In  In8  2  0.3905  0.2500  0.7610  1
  Sn  Sn9  2  0.4133  0.7500  0.4426  1
]