data_[Li4Hf4Sn8Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8702]
_cell_length_b [17.3086]
_cell_length_c [14.0488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiHfSn2Se5]
_chemical_formula_sum '[Li4 Hf4 Sn8 Se20]'
_cell_volume [941.0896]
_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  0.4290  0.4538  1
  Hf  Hf1  4  0.0000  0.2265  0.0276  1
  Sn  Sn2  4  0.0000  0.0953  0.6448  1
  Sn  Sn3  4  0.0000  0.1052  0.2664  1
  Se  Se4  4  0.0000  0.0780  0.0723  1
  Se  Se5  4  0.0000  0.2543  0.6687  1
  Se  Se6  4  0.0000  0.2837  0.4024  1
  Se  Se7  4  0.0000  0.3842  0.0083  1
  Se  Se8  4  0.0000  0.4849  0.2798  1
]