data_[Li8Hf4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8281]
_cell_length_b [11.5665]
_cell_length_c [6.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2HfSe3]
_chemical_formula_sum '[Li8 Hf4 Se12]'
_cell_volume [491.0522]
_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  0.0873  0.2500  1.0
  Li  Li1  4  0.0000  0.2566  0.7500  1.0
  Hf  Hf2  4  0.0000  0.4156  0.2500  1.0
  Se  Se3  8  0.2391  0.4223  0.0080  1.0
  Se  Se4  4  0.2500  0.2500  0.5000  1.0
]