data_NaFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe2Ir
_chemical_formula_sum   'Na1 Fe2 Ir1'
_cell_volume   56.35
_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  Na3  1  0.0  0.0  0.11  1.0
  Fe  Fe0  1  0.32  0.32  0.46  1.0
  Fe  Fe1  1  0.0  0.0  0.89  1.0
  Ir  Ir2  1  0.32  0.32  0.69  1.0

data_NaFe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaFe2Ir
_chemical_formula_sum   'Na2 Fe4 Ir2'
_cell_volume   112.7
_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  0.0  0.0  0.11  1.0
  Fe  Fe1  2  0.0  0.0  0.89  1.0
  Fe  Fe2  2  0.32  0.0  0.46  1.0
  Ir  Ir3  2  0.32  0.0  0.69  1.0

Na Fe Fe Ir
Na Fe Fe Ir 0 2 o o - 1 3 o o o 2 3 o o o 
NaFe2Ir crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaFe2Ir clusters. Na(1) is bonded in a single-bond geometry to one Fe(2) atom. The Na(1)-Fe(2) bond length is 1.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Fe(1)-Ir(1) bond length is 1.87 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Na(1) and one Ir(1) atom. The Fe(2)-Ir(1) bond length is 2.01 Å. Ir(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(2) atom.