data_[Li4Nd4I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8452]
_cell_length_b [19.1195]
_cell_length_c [7.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNdI4]
_chemical_formula_sum '[Li4 Nd4 I16]'
_cell_volume [1065.4703]
_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  0.4172  0.7500  1.0
  Nd  Nd1  4  0.0000  0.0770  0.2500  1.0
  I  I2  8  0.2379  0.3222  0.7467  1.0
  I  I3  8  0.2480  0.4522  0.2545  1.0
]