data_CoNiIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiIr4
_chemical_formula_sum   'Co1 Ni1 Ir4'
_cell_volume   100.9
_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  Ni5  1  0.85  0.85  0.85  1.0
  Ir  Ir1  1  0.77  0.62  0.77  1.0
  Ir  Ir2  1  0.62  0.77  0.77  1.0
  Ir  Ir3  1  0.62  0.62  0.62  1.0
  Ir  Ir4  1  0.77  0.77  0.62  1.0

data_CoNiIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoNiIr4
_chemical_formula_sum   'Co3 Ni3 Ir12'
_cell_volume   302.7
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.15  1.0
  Ir  Ir2  9  0.1  0.05  0.28  1.0
  Ir  Ir3  3  0.0  0.0  0.38  1.0

Co Ni Ir Ir Ir Ir
Ir4CoNi crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 3-coordinate geometry to three equivalent Ir(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.35 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Ir(2), two equivalent Ir(1), one Co(1), and one Ni(1) atom. Both Ir(1)-Ir(1) bond lengths are 0.78 Å. The Ir(1)-Co(1) bond length is 2.66 Å. The Ir(1)-Ni(1) bond length is 1.70 Å. Co(1) is bonded in a tetrahedral geometry to three equivalent Ir(1) and one Ni(1) atom. The Co(1)-Ni(1) bond length is 1.95 Å. Ni(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one Co(1) atom.