data_[Li2Hf2Tl2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8943]
_cell_length_b [3.9407]
_cell_length_c [9.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiHfTlSe3]
_chemical_formula_sum '[Li2 Hf2 Tl2 Se6]'
_cell_volume [313.5011]
_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  0.0742  0.2500  0.6034  1.0
  Hf  Hf1  2  0.3224  0.7500  0.8442  1.0
  Tl  Tl2  2  0.2138  0.2500  0.2628  1.0
  Se  Se3  2  0.1309  0.2500  0.8805  1.0
  Se  Se4  2  0.2233  0.7500  0.5534  1.0
  Se  Se5  2  0.4628  0.7500  0.1514  1.0
]