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 [Pnma]
_cell_length_a [6.2968]
_cell_length_b [4.1253]
_cell_length_c [16.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTlSe2]
_chemical_formula_sum '[Li4 Tl4 Se8]'
_cell_volume [435.9321]
_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  0.0886  0.2500  0.7944  1.0
  Tl  Tl1  4  0.0223  0.7500  0.5999  1.0
  Se  Se2  4  0.1850  0.2500  0.2104  1.0
  Se  Se3  4  0.2370  0.7500  0.4411  1.0
]