data_[Ir8N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5584]
_cell_length_b [8.0013]
_cell_length_c [19.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.8593]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ir2N3]
_chemical_formula_sum '[Ir8 N12]'
_cell_volume [1123.2811]
_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
[
  Ir  Ir0  1  0.0331  0.2161  0.4198  1
  Ir  Ir1  1  0.1979  0.5774  0.4418  1
  Ir  Ir2  1  0.2910  0.3350  0.5115  1
  Ir  Ir3  1  0.3461  0.9161  0.4790  1
  Ir  Ir4  1  0.6517  0.7492  0.5113  1
  Ir  Ir5  1  0.6953  0.0268  0.4381  1
  Ir  Ir6  1  0.7491  0.4822  0.4707  1
  Ir  Ir7  1  0.9848  0.7919  0.4515  1
  N  N8  1  0.0228  0.8450  0.5493  1
  N  N9  1  0.0268  0.1255  0.6157  1
  N  N10  1  0.1606  0.1299  0.5749  1
  N  N11  1  0.1954  0.9491  0.5672  1
  N  N12  1  0.4326  0.1767  0.4800  1
  N  N13  1  0.4462  0.7330  0.4511  1
  N  N14  1  0.5271  0.4958  0.5210  1
  N  N15  1  0.5996  0.2314  0.4605  1
  N  N16  1  0.8740  0.8505  0.5832  1
  N  N17  1  0.8931  0.9829  0.6309  1
  N  N18  1  0.9185  0.9712  0.4038  1
  N  N19  1  0.9543  0.4146  0.4385  1
]