data_[K4Li4Tl4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [C2/m]
_cell_length_a [13.6421]
_cell_length_b [5.2535]
_cell_length_c [9.0948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLiTlSe2]
_chemical_formula_sum '[K4 Li4 Tl4 Se8]'
_cell_volume [640.9019]
_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
[
  K  K0  4  0.1540  0.5000  0.6828  1.0
  Li  Li1  4  0.1689  0.5000  0.0636  1.0
  Tl  Tl2  4  0.0587  0.0000  0.2193  1.0
  Se  Se3  4  0.1066  0.5000  0.3142  1.0
  Se  Se4  4  0.1419  0.0000  0.9386  1.0
]