data_[Tl2Sn4Te6]
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 [Pmc2_1]
_cell_length_a [4.2524]
_cell_length_b [12.1621]
_cell_length_c [8.0796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TlSn2Te3]
_chemical_formula_sum '[Tl2 Sn4 Te6]'
_cell_volume [417.8682]
_cell_formula_units_Z [2]
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  0.1419  0.5081  1.0
  Sn  Sn1  2  0.0000  0.1933  0.0020  1.0
  Sn  Sn2  2  0.5000  0.4948  0.0178  1.0
  Te  Te3  2  0.0000  0.3848  0.2300  1.0
  Te  Te4  2  0.5000  0.0632  0.1843  1.0
  Te  Te5  2  0.5000  0.3001  0.7592  1.0
]