data_FeCo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   148.55
_cell_angle_beta   129.33
_cell_angle_gamma   60.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2Ir
_chemical_formula_sum   'Fe1 Co2 Ir1'
_cell_volume   48.12
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.34  0.0  0.01  1.0
  Co  Co1  1  0.0  0.11  0.24  1.0
  Ir  Ir3  1  0.0  0.0  0.26  1.0

data_FeCo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.22
_cell_length_c   4.94
_cell_angle_alpha   115.33
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2Ir
_chemical_formula_sum   'Fe1 Co2 Ir1'
_cell_volume   48.12
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.32  0.99  0.32  1.0
  Co  Co2  1  0.76  0.87  0.87  1.0
  Ir  Ir3  1  0.74  0.74  0.74  1.0

Fe Co Co Ir
Fe Co Co Ir 0 2 o o o 0 1 o o o 2 3 o o o 
FeIrCo2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one FeIrCo2 cluster. Fe(1) is bonded in a distorted single-bond geometry to one Co(1) and one Co(2) atom. The Fe(1)-Co(1) bond length is 1.63 Å. The Fe(1)-Co(2) bond length is 0.78 Å. Ir(1) is bonded in a single-bond geometry to one Co(2) atom. The Ir(1)-Co(2) bond length is 0.61 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. In the second Co site, Co(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Ir(1) atom.