data_[Nd2Ir2N6]
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 [Pmma]
_cell_length_a [5.7142]
_cell_length_b [3.4656]
_cell_length_c [6.9147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NdIrN3]
_chemical_formula_sum '[Nd2 Ir2 N6]'
_cell_volume [136.9316]
_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  2  0.2500  0.0000  0.8237  1.0
  Ir  Ir1  2  0.2500  0.5000  0.2101  1.0
  N  N2  4  0.0017  0.5000  0.4104  1.0
  N  N3  2  0.0000  0.5000  0.0000  1.0
]