data_[Li4Tl4Se4S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [5.8451]
_cell_length_b [5.9697]
_cell_length_c [11.8816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [LiTlSeS]
_chemical_formula_sum '[Li4 Tl4 Se4 S4]'
_cell_volume [414.5858]
_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  0.0000  0.2500  0.8894  1
  Tl  Tl1  4  0.0000  0.2500  0.3752  1
  Se  Se2  4  0.2172  0.5000  0.7500  1
  S  S3  4  0.2500  0.0084  0.0000  1
]