data_[Li4Tl4Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.5028]
_cell_length_b [10.6652]
_cell_length_c [6.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiTlCl2]
_chemical_formula_sum '[Li4 Tl4 Cl8]'
_cell_volume [446.8671]
_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  0.0568  0.6249  0.0064  1.0
  Tl  Tl1  4  0.0096  0.1250  0.9532  1.0
  Cl  Cl2  4  0.0162  0.5818  0.3700  1.0
  Cl  Cl3  4  0.0870  0.1694  0.4434  1.0
]