data_IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN3
_chemical_formula_sum   'Ir4 N12'
_cell_volume   161.89
_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  0.72  0.72  0.72  1.0
  Ir  Ir1  1  0.28  0.72  0.72  1.0
  Ir  Ir2  1  0.72  0.28  0.72  1.0
  Ir  Ir3  1  0.72  0.72  0.28  1.0
  N  N4  1  0.32  0.81  0.43  1.0
  N  N5  1  0.11  0.63  0.0  1.0
  N  N6  1  0.76  0.63  0.0  1.0
  N  N7  1  0.68  0.81  0.43  1.0
  N  N8  1  0.81  0.43  0.32  1.0
  N  N9  1  0.63  0.0  0.11  1.0
  N  N10  1  0.63  0.0  0.76  1.0
  N  N11  1  0.81  0.43  0.68  1.0
  N  N12  1  0.43  0.32  0.81  1.0
  N  N13  1  0.0  0.11  0.63  1.0
  N  N14  1  0.43  0.68  0.81  1.0
  N  N15  1  0.0  0.76  0.63  1.0

data_IrN3
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   IrN3
_chemical_formula_sum   'Ir12 N36'
_cell_volume   485.68
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.04  0.52  0.24  1.0
  Ir  Ir1  3  0.0  0.0  0.72  1.0
  N  N2  9  0.04  0.21  0.64  1.0
  N  N3  9  0.05  0.47  0.58  1.0
  N  N4  9  0.14  0.75  0.19  1.0
  N  N5  9  0.17  0.71  0.46  1.0

Ir Ir Ir Ir N N N N N N N N N N N N
Ir Ir Ir Ir N N N N N N N N N N N N 0 14 o o o 0 10 o + o 0 7 o o o 0 6 o o + 0 11 o o o 0 15 + o o 1 14 o o o 1 4 o o o 1 9 o + + 1 10 o + o 1 15 o o o 2 11 o o o 2 5 + o + 2 6 o o + 2 10 o o o 2 12 o o o 3 7 o o o 3 6 o o o 3 8 o o o 3 13 + + o 3 15 + o o 4 5 o o o 4 7 o o o 4 10 o + o 5 11 - o - 5 6 - o o 6 12 o o - 6 14 o o - 6 11 o o - 7 10 o + o 7 13 + + o 7 15 + o o 8 9 o o o 8 15 + o o 8 11 o o o 9 14 o - - 9 10 o o - 10 14 o - o 11 15 + o o 12 13 o o o 12 14 o o o 13 15 o - o 
IrN3 crystallizes in the trigonal R3 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted hexagonal planar geometry to three equivalent N(3) and three equivalent N(4) atoms. All Ir(1)-N(3) bond lengths are 1.89 Å. All Ir(1)-N(4) bond lengths are 1.89 Å. In the second Ir site, Ir(2) is bonded in a 1-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. The Ir(2)-N(1) bond length is 1.99 Å. The Ir(2)-N(3) bond length is 1.71 Å. The Ir(2)-N(4) bond length is 1.02 Å. There is one shorter (2.09 Å) and one longer (2.36 Å) Ir(2)-N(2) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ir(2), one N(2), and one N(3) atom. The N(1)-N(2) bond length is 2.12 Å. The N(1)-N(3) bond length is 1.76 Å. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ir(2), one N(1), one N(3), and one N(4) atom. The N(2)-N(3) bond length is 2.11 Å. The N(2)-N(4) bond length is 1.76 Å. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Ir(1), one Ir(2), one N(1), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ir(1), one Ir(2), and one N(2) atom.