data_CoNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   149.48
_cell_angle_beta   127.13
_cell_angle_gamma   62.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiIr2
_chemical_formula_sum   'Co1 Ni1 Ir2'
_cell_volume   53.26
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.37  1.0
  Ir  Ir1  1  0.0  0.27  0.13  1.0
  Ir  Ir2  1  0.34  0.0  0.23  1.0

data_CoNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.54
_cell_length_c   5.1
_cell_angle_alpha   116.43
_cell_angle_beta   105.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiIr2
_chemical_formula_sum   'Co1 Ni1 Ir2'
_cell_volume   53.26
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.63  0.63  0.63  1.0
  Ir  Ir2  1  0.11  0.77  0.11  1.0
  Ir  Ir3  1  0.87  0.14  0.14  1.0

Co Ni Ir Ir
Co Ni Ir Ir 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 
Ir2CoNi crystallizes in the triclinic P1 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Co(1) and two equivalent Ni(1) atoms. The Ir(1)-Co(1) bond length is 0.87 Å. There is one shorter (2.76 Å) and one longer (2.80 Å) Ir(1)-Ni(1) bond length. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Co(1) and two equivalent Ni(1) atoms. The Ir(2)-Co(1) bond length is 1.40 Å. There is one shorter (2.22 Å) and one longer (3.00 Å) Ir(2)-Ni(1) bond length. Co(1) is bonded in a distorted water-like geometry to one Ir(1), one Ir(2), and one Ni(1) atom. The Co(1)-Ni(1) bond length is 1.87 Å. Ni(1) is bonded in a 5-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), and one Co(1) atom.