data_[Tl4Sn4Pb8Se20]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1674]
_cell_length_b [19.7488]
_cell_length_c [13.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TlSnPb2Se5]
_chemical_formula_sum '[Tl4 Sn4 Pb8 Se20]'
_cell_volume [1080.2751]
_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  0.2047  0.0294  1.0
  Sn  Sn1  4  0.0000  0.4570  0.4229  1.0
  Pb  Pb2  4  0.0000  0.1352  0.3306  1.0
  Pb  Pb3  4  0.0000  0.1407  0.6745  1.0
  Se  Se4  4  0.0000  0.0263  0.0444  1.0
  Se  Se5  4  0.0000  0.2877  0.6926  1.0
  Se  Se6  4  0.0000  0.3334  0.3578  1.0
  Se  Se7  4  0.0000  0.3514  0.0091  1.0
  Se  Se8  4  0.0000  0.4707  0.7627  1.0
]