data_Na2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   146.04
_cell_angle_beta   124.6
_cell_angle_gamma   66.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2IrCl
_chemical_formula_sum   'Na2 Ir1 Cl1'
_cell_volume   76.43
_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  Na2  1  0.0  0.57  0.51  1.0
  Na  Na3  1  0.61  0.0  0.11  1.0
  Ir  Ir1  1  0.0  0.0  0.62  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Na2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.13
_cell_length_c   5.52
_cell_angle_alpha   117.7
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2IrCl
_chemical_formula_sum   'Na2 Ir1 Cl1'
_cell_volume   76.43
_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  0.49  0.06  0.06  1.0
  Na  Na1  1  0.5  0.89  0.5  1.0
  Ir  Ir2  1  0.38  0.38  0.38  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Na Na Ir Cl
Na Na Ir Cl 0 3 o + + 0 3 o o o 0 1 o + + 0 1 - o o 0 2 o + o 1 2 o o - 1 2 + o o 1 3 o o o 1 3 + o o 2 3 o o + 
Na2IrCl crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Cl(1) atoms. The Na(1)-Ir(1) bond length is 1.92 Å. There is one shorter (1.53 Å) and one longer (1.76 Å) Na(1)-Cl(1) bond length. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent Ir(1) and one Cl(1) atom. There is one shorter (2.36 Å) and one longer (2.90 Å) Na(2)-Ir(1) bond length. The Na(2)-Cl(1) bond length is 2.53 Å. Ir(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Cl(1) atom. The Ir(1)-Cl(1) bond length is 2.12 Å. Cl(1) is bonded in a 2-coordinate geometry to one Na(2), two equivalent Na(1), and one Ir(1) atom.