data_[Tl2In3Sn2]
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 [P-1]
_cell_length_a [3.8192]
_cell_length_b [6.4513]
_cell_length_c [8.6325]
_cell_angle_alpha [100.8012]
_cell_angle_beta [90.0915]
_cell_angle_gamma [104.4045]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2In3Sn2]
_chemical_formula_sum '[Tl2 In3 Sn2]'
_cell_volume [202.0973]
_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  2  0.1376  0.2670  0.4172  1
  In  In1  2  0.4022  0.8161  0.2693  1
  In  In2  1  0.0000  0.0000  0.0000  1
  Sn  Sn3  2  0.2899  0.5890  0.8773  1
]