The material structure described by Zr4Ir2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to two equivalent Ir(1) and two equivalent N(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°. is represented by the CIF file [CIF]
data_Zr4Ir2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.787
_cell_length_b   8.787
_cell_length_c   8.787
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   479.801
_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  1  0.125  0.625  0.625  1.0
  Zr  Zr1  1  0.625  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.816  0.816  0.184  1.0
  Zr  Zr5  1  0.184  0.184  0.816  1.0
  Zr  Zr6  1  0.816  0.184  0.816  1.0
  Zr  Zr7  1  0.184  0.816  0.184  1.0
  Zr  Zr8  1  0.184  0.816  0.816  1.0
  Zr  Zr9  1  0.816  0.184  0.184  1.0
  Zr  Zr10  1  0.434  0.434  0.066  1.0
  Zr  Zr11  1  0.066  0.066  0.434  1.0
  Zr  Zr12  1  0.434  0.066  0.434  1.0
  Zr  Zr13  1  0.066  0.434  0.066  1.0
  Zr  Zr14  1  0.066  0.434  0.434  1.0
  Zr  Zr15  1  0.434  0.066  0.066  1.0
  Ir  Ir16  1  0.773  0.409  0.409  1.0
  Ir  Ir17  1  0.409  0.773  0.409  1.0
  Ir  Ir18  1  0.409  0.409  0.773  1.0
  Ir  Ir19  1  0.409  0.409  0.409  1.0
  Ir  Ir20  1  0.477  0.841  0.841  1.0
  Ir  Ir21  1  0.841  0.477  0.841  1.0
  Ir  Ir22  1  0.841  0.841  0.477  1.0
  Ir  Ir23  1  0.841  0.841  0.841  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.
The material structure described by Zr4Ir2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to two equivalent Ir(1) and two equivalent N(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°. is represented by the CIF file [CIF]
data_Zr4Ir2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.787
_cell_length_b   8.787
_cell_length_c   8.787
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   479.801
_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  1  0.125  0.625  0.625  1.0
  Zr  Zr1  1  0.625  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.816  0.816  0.184  1.0
  Zr  Zr5  1  0.184  0.184  0.816  1.0
  Zr  Zr6  1  0.816  0.184  0.816  1.0
  Zr  Zr7  1  0.184  0.816  0.184  1.0
  Zr  Zr8  1  0.184  0.816  0.816  1.0
  Zr  Zr9  1  0.816  0.184  0.184  1.0
  Zr  Zr10  1  0.434  0.434  0.066  1.0
  Zr  Zr11  1  0.066  0.066  0.434  1.0
  Zr  Zr12  1  0.434  0.066  0.434  1.0
  Zr  Zr13  1  0.066  0.434  0.066  1.0
  Zr  Zr14  1  0.066  0.434  0.434  1.0
  Zr  Zr15  1  0.434  0.066  0.066  1.0
  Ir  Ir16  1  0.773  0.409  0.409  1.0
  Ir  Ir17  1  0.409  0.773  0.409  1.0
  Ir  Ir18  1  0.409  0.409  0.773  1.0
  Ir  Ir19  1  0.409  0.409  0.409  1.0
  Ir  Ir20  1  0.477  0.841  0.841  1.0
  Ir  Ir21  1  0.841  0.477  0.841  1.0
  Ir  Ir22  1  0.841  0.841  0.477  1.0
  Ir  Ir23  1  0.841  0.841  0.841  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.