data_[Li4Nd4Hf4S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5277]
_cell_length_b [8.1374]
_cell_length_c [11.1882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiNdHfS4]
_chemical_formula_sum '[Li4 Nd4 Hf4 S16]'
_cell_volume [685.3419]
_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  0.6201  1.0
  Nd  Nd1  4  0.0000  0.0000  0.0000  1.0
  Hf  Hf2  4  0.2500  0.2500  0.2500  1.0
  S  S3  8  0.0000  0.0317  0.2527  1.0
  S  S4  8  0.2460  0.2500  0.4774  1.0
]