data_[Li4Hf4Ti4Se16]
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
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6137]
_cell_length_b [7.8138]
_cell_length_c [10.9129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiHfTiSe4]
_chemical_formula_sum '[Li4 Hf4 Ti4 Se16]'
_cell_volume [649.2239]
_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  0.6340  1.0
  Hf  Hf1  4  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  4  0.2500  0.2500  0.2500  1.0
  Se  Se3  8  0.0000  0.0188  0.2454  1.0
  Se  Se4  8  0.2431  0.2500  0.0078  1.0
]