data_[Tl3Sn12Pb3Se24]
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 [R3m]
_cell_length_a [8.4873]
_cell_length_b [8.4873]
_cell_length_c [21.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlSn4PbSe8]
_chemical_formula_sum '[Tl3 Sn12 Pb3 Se24]'
_cell_volume [1329.2287]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3748  1.0
  Sn  Sn1  9  0.1679  0.3359  0.8330  1.0
  Sn  Sn2  3  0.0000  0.0000  0.6247  1.0
  Pb  Pb3  3  0.0000  0.0000  0.0008  1.0
  Se  Se4  9  0.0011  0.5006  0.2438  1.0
  Se  Se5  9  0.0200  0.5100  0.7595  1.0
  Se  Se6  3  0.0000  0.0000  0.2393  1.0
  Se  Se7  3  0.0000  0.0000  0.7517  1.0
]