data_[Li4Tl4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4179]
_cell_length_b [7.0567]
_cell_length_c [7.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTlS2]
_chemical_formula_sum '[Li4 Tl4 S8]'
_cell_volume [402.8133]
_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  0.0000  0.0002  0.7500  1.0
  Tl  Tl1  4  0.0000  0.4870  0.7500  1.0
  S  S2  8  0.1740  0.1229  0.5017  1.0
]