data_Co3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   152.75
_cell_angle_beta   152.75
_cell_angle_gamma   38.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ir
_chemical_formula_sum   'Co6 Ir2'
_cell_volume   95.85
_cell_formula_units_Z   2
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  0.82  0.0  1.0
  Co  Co1  1  0.0  0.0  0.82  1.0
  Co  Co2  1  0.0  0.0  0.72  1.0
  Co  Co3  1  0.0  0.82  0.63  1.0
  Co  Co4  1  0.82  0.0  0.63  1.0
  Co  Co5  1  0.82  0.0  0.0  1.0
  Ir  Ir6  1  0.0  0.0  0.45  1.0
  Ir  Ir7  1  0.0  0.0  0.08  1.0

data_Co3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   109.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co3Ir
_chemical_formula_sum   'Co12 Ir4'
_cell_volume   191.7
_cell_formula_units_Z   4
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
  Co  Co0  4  0.41  0.41  0.18  1.0
  Co  Co1  4  0.41  0.41  0.82  1.0
  Co  Co2  2  0.0  0.0  0.18  1.0
  Co  Co3  2  0.0  0.0  0.28  1.0
  Ir  Ir4  2  0.0  0.0  0.55  1.0
  Ir  Ir5  2  0.0  0.0  0.92  1.0

Co Co Co Co Co Co Ir Ir
Co Co Co Co Co Co Ir Ir 0 7 o + o 0 5 - + o 0 6 o + o 1 4 - o o 1 3 o - o 1 2 o o o 2 4 - o o 2 3 o - o 2 6 o o o 5 7 + o o 5 6 + o o 
IrCo3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Co(3) and four equivalent Co(1) atoms. The Ir(1)-Co(3) bond length is 2.06 Å. There are two shorter (2.30 Å) and two longer (3.18 Å) Ir(1)-Co(1) bond lengths. In the second Ir site, Ir(2) is bonded in a 2-coordinate geometry to one Co(2) and two equivalent Co(1) atoms. The Ir(2)-Co(2) bond length is 2.06 Å. Both Ir(2)-Co(1) bond lengths are 0.90 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Ir(2) and two equivalent Ir(1) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Ir(2), one Co(3), and two equivalent Co(4) atoms. The Co(2)-Co(3) bond length is 0.75 Å. Both Co(2)-Co(4) bond lengths are 0.67 Å. In the third Co site, Co(3) is bonded in a 4-coordinate geometry to one Ir(1), one Co(2), and two equivalent Co(4) atoms. Both Co(3)-Co(4) bond lengths are 0.89 Å. In the fourth Co site, Co(4) is bonded in a single-bond geometry to one Co(2) and one Co(3) atom.