data_[Li4Tl4Pb4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0657]
_cell_length_b [4.3509]
_cell_length_c [9.1543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTlPbS2]
_chemical_formula_sum '[Li4 Tl4 Pb4 S8]'
_cell_volume [557.9011]
_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
[
  Li  Li0  4  0.1956  0.5000  0.0645  1.0
  Tl  Tl1  4  0.1794  0.5000  0.6672  1.0
  Pb  Pb2  4  0.0465  0.0000  0.2265  1.0
  S  S3  4  0.1331  0.0000  0.9799  1.0
  S  S4  4  0.1679  0.5000  0.3300  1.0
]