data_[Tl12Sn4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3601]
_cell_length_b [14.0929]
_cell_length_c [8.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SnTe3]
_chemical_formula_sum '[Tl12 Sn4 Te12]'
_cell_volume [1124.1542]
_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  0.0000  0.1699  0.5000  1
  Tl  Tl1  4  0.0000  0.2310  0.0000  1
  Tl  Tl2  4  0.0745  0.5000  0.3456  1
  Sn  Sn3  4  0.1753  0.0000  0.1377  1
  Te  Te4  8  0.1877  0.3338  0.7233  1
  Te  Te5  4  0.1207  0.0000  0.7843  1
]