data_[Nd1I3]
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 [Pm]
_cell_length_a [17.6969]
_cell_length_b [5.0251]
_cell_length_c [17.6969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NdI3]
_chemical_formula_sum '[Nd1 I3]'
_cell_volume [1362.9027]
_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  1  0.5028  0.5000  0.0216  1
  I  I1  1  0.3363  0.5000  0.8622  1
  I  I2  1  0.5176  0.0000  0.1329  1
  I  I3  1  0.6433  0.5000  0.9833  1
]