data_[Tl3Sn12Pb3S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.6647]
_cell_length_b [7.6647]
_cell_length_c [23.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlSn4PbS8]
_chemical_formula_sum '[Tl3 Sn12 Pb3 S24]'
_cell_volume [1207.2406]
_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  0.3605  1.0
  Sn  Sn1  9  0.0006  0.5003  0.4998  1.0
  Sn  Sn2  3  0.0000  0.0000  0.6117  1.0
  Pb  Pb3  3  0.0000  0.0000  0.0262  1.0
  S  S4  9  0.0156  0.5078  0.7697  1.0
  S  S5  9  0.1768  0.3537  0.5650  1.0
  S  S6  3  0.0000  0.0000  0.2270  1.0
  S  S7  3  0.0000  0.0000  0.7711  1.0
]