data_[Li4Ce8Hf4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0562]
_cell_length_b [17.2924]
_cell_length_c [12.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCe2HfSe5]
_chemical_formula_sum '[Li4 Ce8 Hf4 Se20]'
_cell_volume [856.6137]
_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  0.4446  0.4528  1.0
  Ce  Ce1  4  0.0000  0.1079  0.6886  1.0
  Ce  Ce2  4  0.0000  0.1295  0.3047  1.0
  Hf  Hf3  4  0.0000  0.1977  0.0155  1.0
  Se  Se4  4  0.0000  0.0531  0.0600  1.0
  Se  Se5  4  0.0000  0.2840  0.6645  1.0
  Se  Se6  4  0.0000  0.3083  0.3616  1.0
  Se  Se7  4  0.0000  0.3562  0.0019  1.0
  Se  Se8  4  0.0000  0.4953  0.7745  1.0
]