data_Na2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.93
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrIr
_chemical_formula_sum   'Na2 Cr1 Ir1'
_cell_volume   66.96
_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  0.32  0.26  0.56  1.0
  Na  Na3  1  0.32  0.68  0.56  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.47  0.0  1.0

data_Na2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.93
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrIr
_chemical_formula_sum   'Na2 Cr1 Ir1'
_cell_volume   66.96
_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  0.32  0.26  0.56  1.0
  Na  Na1  1  0.32  0.68  0.56  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.47  -0.0  1.0

Na Na Cr Ir
Na Na Cr Ir 0 2 o o + 0 3 o o + 0 0 + o o 0 1 o o o 1 3 o o + 1 1 + o o 1 2 o + + 2 2 + o o 2 3 o - o 2 3 o o o 3 3 + o o 
Na2CrIr 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 two equivalent Na(2), one Cr(1), and one Ir(1) atom. There is one shorter (2.07 Å) and one longer (2.86 Å) Na(1)-Na(2) bond length. The Na(1)-Cr(1) bond length is 2.71 Å. The Na(1)-Ir(1) bond length is 2.62 Å. In the second Na site, Na(2) is bonded in a 11-coordinate geometry to two equivalent Na(1), two equivalent Na(2), three equivalent Cr(1), and four equivalent Ir(1) atoms. Both Na(2)-Na(2) bond lengths are 2.65 Å. There are a spread of Na(2)-Cr(1) bond distances ranging from 2.88-3.40 Å. There are a spread of Na(2)-Ir(1) bond distances ranging from 2.62-3.55 Å. Cr(1) is bonded in a 1-coordinate geometry to one Na(1), three equivalent Na(2), and two equivalent Ir(1) atoms. There is one shorter (2.30 Å) and one longer (2.63 Å) Cr(1)-Ir(1) bond length. Ir(1) is bonded in a 4-coordinate geometry to one Na(1), four equivalent Na(2), and two equivalent Cr(1) atoms.