data_[Nd4I5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [7.4032]
_cell_length_b [7.4032]
_cell_length_c [20.1371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Nd4I5]
_chemical_formula_sum '[Nd4 I5]'
_cell_volume [955.8094]
_cell_formula_units_Z [1]
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
[
  Nd  Nd0  3  0.0000  0.5108  0.4789  1
  Nd  Nd1  1  0.0000  0.0000  0.5070  1
  I  I2  3  0.0000  0.3173  0.6133  1
  I  I3  2  0.3333  0.6667  0.3582  1
]