data_[Nd4I4N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7914]
_cell_length_b [3.9226]
_cell_length_c [12.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2I2N]
_chemical_formula_sum '[Nd4 I4 N2]'
_cell_volume [315.5430]
_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
[
  Nd  Nd0  4  0.2092  0.5000  0.6134  1
  I  I1  4  0.0538  0.5000  0.1977  1
  N  N2  2  0.0000  0.0000  0.5000  1
]