data_[Nd4Ir4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2468]
_cell_length_b [4.0141]
_cell_length_c [7.8357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdIrN3]
_chemical_formula_sum '[Nd4 Ir4 N12]'
_cell_volume [341.1197]
_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
[
  Nd  Nd0  4  0.1596  0.0000  0.8153  1.0
  Ir  Ir1  4  0.0496  0.5000  0.1705  1.0
  N  N2  4  0.1145  0.5000  0.4113  1.0
  N  N3  4  0.1381  0.5000  0.9758  1.0
  N  N4  4  0.1506  0.5000  0.5664  1.0
]