data_[Li4Tl4Se8]
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 [P2_1/c]
_cell_length_a [7.5316]
_cell_length_b [4.4066]
_cell_length_c [14.6795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTlSe2]
_chemical_formula_sum '[Li4 Tl4 Se8]'
_cell_volume [447.2823]
_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  0.0868  0.0648  0.3288  1.0
  Tl  Tl1  4  0.3229  0.1012  0.6170  1.0
  Se  Se2  4  0.1333  0.5866  0.4500  1.0
  Se  Se3  4  0.2562  0.5585  0.3167  1.0
]