data_Na3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   5.12
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   98.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ir
_chemical_formula_sum   'Na3 Ir1'
_cell_volume   83.09
_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  0.83  0.56  0.71  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.96  0.56  0.36  1.0
  Ir  Ir0  1  0.89  0.0  0.04  1.0

data_Na3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.12
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   98.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ir
_chemical_formula_sum   'Na3 Ir1'
_cell_volume   83.09
_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  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.83  0.56  0.71  1.0
  Na  Na2  1  0.96  0.56  0.36  1.0
  Ir  Ir3  1  0.89  0.0  0.04  1.0

Na Na Na Ir
Na3Ir crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and two equivalent Ir(1) atoms. Both Na(1)-Na(1) bond lengths are 2.67 Å. There is one shorter (2.88 Å) and one longer (3.38 Å) Na(1)-Na(2) bond length. There is one shorter (2.17 Å) and one longer (2.90 Å) Na(1)-Na(3) bond length. There is one shorter (3.01 Å) and one longer (3.50 Å) Na(1)-Ir(1) bond length. In the second Na site, Na(2) is bonded in a single-bond geometry to two equivalent Na(1) and one Ir(1) atom. The Na(2)-Ir(1) bond length is 0.38 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and two equivalent Ir(1) atoms. Both Na(3)-Na(3) bond lengths are 2.67 Å. There is one shorter (3.01 Å) and one longer (3.50 Å) Na(3)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to one Na(2), two equivalent Na(1), and two equivalent Na(3) atoms.