data_[Na4Nd4I16]
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 [Cmcm]
_cell_length_a [10.7239]
_cell_length_b [12.6567]
_cell_length_c [9.2333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNdI4]
_chemical_formula_sum '[Na4 Nd4 I16]'
_cell_volume [1253.2297]
_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
[
  Na  Na0  4  0.0000  0.1408  0.7500  1.0
  Nd  Nd1  4  0.0000  0.4920  0.2500  1.0
  I  I2  8  0.0000  0.3263  0.5067  1.0
  I  I3  8  0.2161  0.0133  0.2500  1.0
]