data_[Li3Tl3S3]
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 [Pm]
_cell_length_a [4.2346]
_cell_length_b [20.7032]
_cell_length_c [7.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiTlS]
_chemical_formula_sum '[Li3 Tl3 S3]'
_cell_volume [639.7251]
_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
[
  Li  Li0  2  0.3456  0.3623  0.2897  1
  Li  Li1  1  0.7161  0.5000  0.4466  1
  Tl  Tl2  2  0.1352  0.3966  0.7353  1
  Tl  Tl3  1  0.0758  0.5000  0.1083  1
  S  S4  2  0.8679  0.3970  0.3411  1
  S  S5  1  0.6126  0.5000  0.7434  1
]