data_[Li4Nd8Hf4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  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 [4.0503]
_cell_length_b [17.3220]
_cell_length_c [12.1593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNd2HfSe5]
_chemical_formula_sum '[Li4 Nd8 Hf4 Se20]'
_cell_volume [853.0855]
_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  0.4431  0.4522  1.0
  Nd  Nd1  4  0.0000  0.1082  0.6891  1.0
  Nd  Nd2  4  0.0000  0.1304  0.3036  1.0
  Hf  Hf3  4  0.0000  0.1966  0.0154  1.0
  Se  Se4  4  0.0000  0.0527  0.0593  1.0
  Se  Se5  4  0.0000  0.2828  0.6658  1.0
  Se  Se6  4  0.0000  0.3076  0.3607  1.0
  Se  Se7  4  0.0000  0.3553  0.0022  1.0
  Se  Se8  4  0.0000  0.4959  0.7756  1.0
]