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 [12.5425]
_cell_length_b [3.4354]
_cell_length_c [15.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6In3Sn]
_chemical_formula_sum '[Tl12 In6 Sn2]'
_cell_volume [605.4368]
_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  0.0959  0.2500  0.7047  1.0
  Tl  Tl1  2  0.1628  0.7500  0.2886  1.0
  Tl  Tl2  2  0.2467  0.2500  0.1026  1.0
  Tl  Tl3  2  0.2702  0.7500  0.9006  1.0
  Tl  Tl4  2  0.3452  0.7500  0.6964  1.0
  Tl  Tl5  2  0.3672  0.2500  0.4880  1.0
  In  In6  2  0.0157  0.7500  0.9074  1.0
  In  In7  2  0.1173  0.7500  0.4997  1.0
  In  In8  2  0.4926  0.7500  0.1017  1.0
  Sn  Sn9  2  0.4238  0.7500  0.2974  1.0
]