data_[Ir6N12]
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 [7.2346]
_cell_length_b [18.6480]
_cell_length_c [18.6480]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IrN2]
_chemical_formula_sum '[Ir6 N12]'
_cell_volume [2178.7472]
_cell_formula_units_Z [6]
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  0.1512  0.9742  0.4404  1
  Ir  Ir1  1  0.1730  0.9945  0.6376  1
  Ir  Ir2  1  0.6539  0.1248  0.6010  1
  Ir  Ir3  1  0.9391  0.8420  0.3854  1
  Ir  Ir4  1  0.9557  0.0505  0.5732  1
  Ir  Ir5  1  0.9674  0.0262  0.3582  1
  N  N6  1  0.3235  0.0644  0.4871  1
  N  N7  1  0.3322  0.9189  0.5428  1
  N  N8  1  0.3335  0.9077  0.4748  1
  N  N9  1  0.3755  0.0743  0.6861  1
  N  N10  1  0.4356  0.1108  0.5289  1
  N  N11  1  0.4988  0.1028  0.6692  1
  N  N12  1  0.8500  0.1242  0.5267  1
  N  N13  1  0.8897  0.1102  0.4578  1
  N  N14  1  0.9366  0.8573  0.2943  1
  N  N15  1  0.9389  0.8726  0.4977  1
  N  N16  1  0.9488  0.9090  0.2755  1
  N  N17  1  0.9583  0.9356  0.5633  1
]