data_[Tl8Sn12Te16]
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 [Cmce]
_cell_length_a [8.8625]
_cell_length_b [16.1264]
_cell_length_c [8.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tl2Sn3Te4]
_chemical_formula_sum '[Tl8 Sn12 Te16]'
_cell_volume [1260.4585]
_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  8  0.0000  0.0981  0.5751  1.0
  Sn  Sn1  8  0.2500  0.2195  0.2500  1.0
  Sn  Sn2  4  0.0000  0.0000  0.0000  1.0
  Te  Te3  8  0.0000  0.1999  0.9738  1.0
  Te  Te4  8  0.2500  0.0353  0.2500  1.0
]