data_NaCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   2.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrIr2
_chemical_formula_sum   'Na1 Cr1 Ir2'
_cell_volume   57.81
_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  0.0  1.0
  Cr  Cr0  1  0.83  0.0  0.0  1.0
  Ir  Ir1  1  0.42  0.09  0.33  1.0
  Ir  Ir2  1  0.42  0.91  0.33  1.0

data_NaCrIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   106.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrIr2
_chemical_formula_sum   'Na1 Cr1 Ir2'
_cell_volume   57.81
_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
  Cr  Cr1  1  0.0  0.83  0.0  1.0
  Ir  Ir2  1  0.33  0.42  0.09  1.0
  Ir  Ir3  1  0.33  0.42  0.91  1.0

Na Cr Ir Ir
Na Cr Ir Ir 0 1 - o o 2 3 o - o 
NaCrIr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaCrIr2 cluster. Na(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Ir(1) atom. The Na(1)-Cr(1) bond length is 0.79 Å. The Na(1)-Ir(1) bond length is 2.10 Å. Cr(1) is bonded in a distorted single-bond geometry to one Na(1) atom. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Na(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 0.85 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Ir(1) atom.