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 [P2_1/c]
_cell_length_a [5.6349]
_cell_length_b [4.7068]
_cell_length_c [14.4026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTlS2]
_chemical_formula_sum '[Li4 Tl4 S8]'
_cell_volume [381.6635]
_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  0.2514  0.1645  0.5074  1.0
  Tl  Tl1  4  0.2101  0.6433  0.3178  1.0
  S  S2  4  0.1686  0.6640  0.5590  1.0
  S  S3  4  0.4779  0.6539  0.1236  1.0
]