data_Co2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   7.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2Ir
_chemical_formula_sum   'Co16 Ir8'
_cell_volume   331.19
_cell_formula_units_Z   8
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  0.37  0.12  0.12  1.0
  Co  Co1  1  0.12  0.37  0.12  1.0
  Co  Co2  1  0.12  0.12  0.37  1.0
  Co  Co3  1  0.37  0.37  0.37  1.0
  Co  Co4  1  0.49  0.49  0.78  1.0
  Co  Co5  1  0.49  0.78  0.49  1.0
  Co  Co6  1  0.78  0.49  0.49  1.0
  Co  Co7  1  0.2  0.49  0.49  1.0
  Co  Co8  1  0.49  0.2  0.49  1.0
  Co  Co9  1  0.49  0.49  0.2  1.0
  Co  Co10  1  0.24  0.24  0.94  1.0
  Co  Co11  1  0.24  0.94  0.24  1.0
  Co  Co12  1  0.94  0.24  0.24  1.0
  Co  Co13  1  0.53  0.24  0.24  1.0
  Co  Co14  1  0.24  0.53  0.24  1.0
  Co  Co15  1  0.24  0.24  0.53  1.0
  Ir  Ir16  1  0.95  0.95  0.95  1.0
  Ir  Ir17  1  0.53  0.53  0.95  1.0
  Ir  Ir18  1  0.53  0.95  0.53  1.0
  Ir  Ir19  1  0.95  0.53  0.53  1.0
  Ir  Ir20  1  0.78  0.78  0.78  1.0
  Ir  Ir21  1  0.2  0.2  0.78  1.0
  Ir  Ir22  1  0.2  0.78  0.2  1.0
  Ir  Ir23  1  0.78  0.2  0.2  1.0

data_Co2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   19.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co2Ir
_chemical_formula_sum   'Co48 Ir24'
_cell_volume   993.56
_cell_formula_units_Z   24
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  9  0.08  0.17  0.8  1.0
  Co  Co1  9  0.1  0.19  0.41  1.0
  Co  Co2  9  0.1  0.19  0.67  1.0
  Co  Co3  9  0.19  0.1  0.61  1.0
  Co  Co4  9  0.19  0.1  0.86  1.0
  Co  Co5  3  0.0  0.0  0.63  1.0
  Ir  Ir6  9  0.05  0.53  0.0  1.0
  Ir  Ir7  9  0.19  0.39  0.6  1.0
  Ir  Ir8  3  0.0  0.0  0.05  1.0
  Ir  Ir9  3  0.0  0.0  0.22  1.0

Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Ir Ir Ir Ir Ir Ir Ir Ir
IrCo2 crystallizes in the trigonal R3m space group. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 7-coordinate geometry to one Ir(3), three equivalent Ir(4), and three equivalent Co(6) atoms. The Ir(1)-Ir(3) bond length is 3.20 Å. All Ir(1)-Ir(4) bond lengths are 2.87 Å. All Ir(1)-Co(6) bond lengths are 3.33 Å. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to one Ir(3), one Co(3), and one Co(4) atom. The Ir(2)-Ir(3) bond length is 2.87 Å. The Ir(2)-Co(3) bond length is 1.59 Å. The Ir(2)-Co(4) bond length is 1.72 Å. In the third Ir site, Ir(3) is bonded in a 7-coordinate geometry to one Ir(1), three equivalent Ir(2), and three equivalent Co(4) atoms. All Ir(3)-Co(4) bond lengths are 3.33 Å. In the fourth Ir site, Ir(4) is bonded in a distorted bent 150 degrees geometry to one Ir(1), one Co(5), and one Co(6) atom. The Ir(4)-Co(5) bond length is 1.59 Å. The Ir(4)-Co(6) bond length is 1.72 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Co(6), two equivalent Co(1), and two equivalent Co(5) atoms. The Co(1)-Co(6) bond length is 2.50 Å. Both Co(1)-Co(1) bond lengths are 1.98 Å. Both Co(1)-Co(5) bond lengths are 1.73 Å. In the second Co site, Co(2) is bonded in a distorted octahedral geometry to three equivalent Co(4) and three equivalent Co(6) atoms. All Co(2)-Co(4) bond lengths are 1.37 Å. All Co(2)-Co(6) bond lengths are 1.50 Å. In the third Co site, Co(3) is bonded in a single-bond geometry to one Ir(2) atom. In the fourth Co site, Co(4) is bonded in a 2-coordinate geometry to one Ir(2), one Ir(3), and one Co(2) atom. In the fifth Co site, Co(5) is bonded in a distorted single-bond geometry to one Ir(4) and two equivalent Co(1) atoms. In the sixth Co site, Co(6) is bonded in a 2-coordinate geometry to one Ir(1), one Ir(4), one Co(1), and one Co(2) atom.