data_[Li2Tl4B2Se8]
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
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.8206]
_cell_length_b [6.8206]
_cell_length_c [8.6928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiTl2BSe4]
_chemical_formula_sum '[Li2 Tl4 B2 Se8]'
_cell_volume [404.3969]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.2500  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.7500  1.0
  B  B3  2  0.0000  0.0000  0.5000  1.0
  Se  Se4  8  0.1754  0.1875  0.3731  1.0
]