data_[Tl6In1Sn2]
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-6m2]
_cell_length_a [3.5067]
_cell_length_b [3.5067]
_cell_length_c [26.0356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Tl6InSn2]
_chemical_formula_sum '[Tl6 In1 Sn2]'
_cell_volume [277.2640]
_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  0.0000  0.0000  0.2195  1.0
  Tl  Tl1  2  0.0000  0.0000  0.4336  1.0
  Tl  Tl2  2  0.3333  0.6667  0.1036  1.0
  In  In3  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn4  2  0.3333  0.6667  0.6728  1.0
]