data_Na2ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZnIr
_chemical_formula_sum   'Na2 Zn1 Ir1'
_cell_volume   73.23
_cell_formula_units_Z   1
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
  Na  Na1  1  0.36  0.36  0.31  1.0
  Na  Na2  1  0.36  0.36  0.61  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.96  1.0

data_Na2ZnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2ZnIr
_chemical_formula_sum   'Na4 Zn2 Ir2'
_cell_volume   146.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.36  0.0  0.31  1.0
  Na  Na1  2  0.36  0.0  0.61  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.96  1.0

Na Na Zn Ir
Na Na Zn Ir 0 0 + o o 0 0 o + o 0 1 o o o 1 1 + o o 1 1 o + o 2 3 o o - 
Na2IrZn crystallizes in the monoclinic Cm space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one Na(2), four equivalent Na(1), and one Zn(1) atom to form distorted NaNa5Zn octahedra that share corners with four equivalent Na(1)Na5Zn octahedra, edges with four equivalent Na(2)Na5Ir octahedra, and edges with four equivalent Na(1)Na5Zn octahedra. The corner-sharing octahedra are not tilted. The Na(1)-Na(2) bond length is 2.97 Å. All Na(1)-Na(1) bond lengths are 2.72 Å. The Na(1)-Zn(1) bond length is 3.33 Å. In the second Na site, Na(2) is bonded to one Na(1), four equivalent Na(2), and one Ir(1) atom to form NaNa5Ir octahedra that share corners with four equivalent Na(2)Na5Ir octahedra, edges with four equivalent Na(2)Na5Ir octahedra, and edges with four equivalent Na(1)Na5Zn octahedra. The corner-sharing octahedra are not tilted. All Na(2)-Na(2) bond lengths are 2.72 Å. The Na(2)-Ir(1) bond length is 3.74 Å. In the third Na site, Na(1) is bonded to one Na(2), four equivalent Na(1), and one Zn(1) atom to form distorted NaNa5Zn octahedra that share corners with four equivalent Na(1)Na5Zn octahedra, edges with four equivalent Na(2)Na5Ir octahedra, and edges with four equivalent Na(1)Na5Zn octahedra. The corner-sharing octahedra are not tilted. The Na(1)-Na(2) bond length is 2.97 Å. The Na(1)-Zn(1) bond length is 3.33 Å. In the fourth Na site, Na(2) is bonded to one Na(1), four equivalent Na(2), and one Ir(1) atom to form NaNa5Ir octahedra that share corners with four equivalent Na(2)Na5Ir octahedra, edges with four equivalent Na(2)Na5Ir octahedra, and edges with four equivalent Na(1)Na5Zn octahedra. The corner-sharing octahedra are not tilted. The Na(2)-Ir(1) bond length is 3.74 Å. Ir(1) is bonded in a single-bond geometry to one Na(2) and one Zn(1) atom. The Ir(1)-Zn(1) bond length is 0.44 Å. Zn(1) is bonded in a single-bond geometry to one Na(1) and one Ir(1) atom.