data_[Tl3In7Sn2]
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/m]
_cell_length_a [5.6187]
_cell_length_b [4.0679]
_cell_length_c [15.9396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tl3In7Sn2]
_chemical_formula_sum '[Tl3 In7 Sn2]'
_cell_volume [361.5152]
_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  0.1787  0.0000  0.3496  1.0
  Tl  Tl1  1  0.5000  0.5000  0.0000  1.0
  In  In2  2  0.0782  0.5000  0.1628  1.0
  In  In3  2  0.2653  0.5000  0.5300  1.0
  In  In4  2  0.4321  0.0000  0.8545  1.0
  In  In5  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn6  2  0.3710  0.5000  0.7164  1.0
]