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 [Pna2_1]
_cell_length_a [7.4682]
_cell_length_b [8.6225]
_cell_length_c [7.0426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiTlSe2]
_chemical_formula_sum '[Li4 Tl4 Se8]'
_cell_volume [453.5032]
_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  0.0885  0.8762  0.0006  1.0
  Tl  Tl1  4  0.0822  0.3751  1.0000  1.0
  Se  Se2  4  0.0787  0.8840  0.6339  1.0
  Se  Se3  4  0.0857  0.3644  0.6153  1.0
]