data_[Zr4Ir4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7205]
_cell_length_b [3.0458]
_cell_length_c [5.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrIrN2]
_chemical_formula_sum '[Zr4 Ir4 N8]'
_cell_volume [186.5493]
_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
[
  Zr  Zr0  2  0.0441  0.5000  0.5586  1
  Zr  Zr1  2  0.3758  0.0000  0.9692  1
  Ir  Ir2  2  0.1432  0.0000  0.0861  1
  Ir  Ir3  2  0.2867  0.5000  0.4357  1
  N  N4  2  0.1971  0.5000  0.9148  1
  N  N5  2  0.2208  0.0000  0.5959  1
  N  N6  2  0.4433  0.5000  0.2762  1
  N  N7  2  0.4677  0.5000  0.7793  1
]