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 [Pna2_1]
_cell_length_a [7.1230]
_cell_length_b [8.2167]
_cell_length_c [6.6955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiTlS2]
_chemical_formula_sum '[Li4 Tl4 S8]'
_cell_volume [391.8739]
_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  0.0863  0.8759  0.0018  1.0
  Tl  Tl1  4  0.0837  0.3750  0.9998  1.0
  S  S2  4  0.0783  0.8829  0.6334  1.0
  S  S3  4  0.0862  0.3660  0.6149  1.0
]