data_[Tl6Sn22]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.3570]
_cell_length_b [11.8256]
_cell_length_c [13.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl3Sn11]
_chemical_formula_sum '[Tl6 Sn22]'
_cell_volume [830.8021]
_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  4  0.0000  0.0000  0.2794  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Sn  Sn2  8  0.0000  0.2747  0.1476  1
  Sn  Sn3  8  0.0000  0.3684  0.3661  1
  Sn  Sn4  4  0.0000  0.1505  0.5000  1
  Sn  Sn5  2  0.0000  0.5000  0.0000  1
]