data_Ni2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   152.58
_cell_angle_beta   152.58
_cell_angle_gamma   39.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Ir
_chemical_formula_sum   'Ni2 Ir1'
_cell_volume   36.53
_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
  Ni  Ni1  1  0.0  0.0  0.46  1.0
  Ni  Ni2  1  0.0  0.0  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Ni2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2Ir
_chemical_formula_sum   'Ni4 Ir2'
_cell_volume   73.06
_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
  Ni  Ni0  2  0.03  0.0  0.03  1.0
  Ni  Ni1  2  0.46  0.0  0.46  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0

Ni Ni Ir
Ni Ni Ir 0 0 + o + 0 0 o + + 0 2 o o o 0 2 o o + 0 1 o o o 1 2 o o o 
IrNi2 crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a single-bond geometry to one Ni(1) and one Ni(2) atom. The Ir(1)-Ni(1) bond length is 3.01 Å. The Ir(1)-Ni(2) bond length is 0.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Ir(1), one Ni(2), and four equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing NiNi5Ir octahedra. The corner-sharing octahedra are not tilted. The Ni(1)-Ni(2) bond length is 2.38 Å. All Ni(1)-Ni(1) bond lengths are 2.64 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Ir(1) and one Ni(1) atom.