data_[Li8Tl4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.4066]
_cell_length_b [4.2147]
_cell_length_c [18.5808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Tl2Se3]
_chemical_formula_sum '[Li8 Tl4 Se6]'
_cell_volume [1598.0815]
_cell_formula_units_Z [2]
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  0.1490  0.5000  0.4647  1
  Li  Li1  2  0.2819  0.5000  0.4279  1
  Li  Li2  2  0.3285  0.0000  0.5157  1
  Li  Li3  2  0.4941  0.5000  0.5637  1
  Tl  Tl4  2  0.1586  0.0000  0.6091  1
  Tl  Tl5  2  0.4747  0.0000  0.4163  1
  Se  Se6  2  0.0601  0.5000  0.5570  1
  Se  Se7  2  0.2178  0.0000  0.4530  1
  Se  Se8  2  0.3905  0.5000  0.4926  1
]