data_[Na10Nd2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.4987]
_cell_length_b [10.4987]
_cell_length_c [9.4223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5NdI8]
_chemical_formula_sum '[Na10 Nd2 I16]'
_cell_volume [1038.5374]
_cell_formula_units_Z [2]
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
[
  Na  Na0  8  0.1936  0.2399  0.1019  1
  Na  Na1  2  0.0000  0.5000  0.7500  1
  Nd  Nd2  2  0.0000  0.0000  0.5000  1
  I  I3  8  0.0440  0.1982  0.8069  1
  I  I4  8  0.0482  0.2833  0.4004  1
]