data_[Tl4In8Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.4197]
_cell_length_b [5.2018]
_cell_length_c [7.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn2Te3]
_chemical_formula_sum '[Tl4 In8 Te12]'
_cell_volume [961.7761]
_cell_formula_units_Z [4]
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  4  0.1433  0.5000  0.8760  1
  In  In1  4  0.0563  0.0000  0.2282  1
  In  In2  4  0.1989  0.5000  0.3840  1
  Te  Te3  4  0.0625  0.0000  0.8579  1
  Te  Te4  4  0.0887  0.5000  0.4164  1
  Te  Te5  4  0.2233  0.0000  0.2439  1
]