data_CoIr4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIr4Cl
_chemical_formula_sum   'Co1 Ir4 Cl1'
_cell_volume   101.47
_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  Co1  1  0.85  0.85  0.85  1.0
  Ir  Ir2  1  0.78  0.78  0.63  1.0
  Ir  Ir3  1  0.78  0.63  0.78  1.0
  Ir  Ir4  1  0.63  0.78  0.78  1.0
  Ir  Ir5  1  0.63  0.63  0.63  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CoIr4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoIr4Cl
_chemical_formula_sum   'Co3 Ir12 Cl3'
_cell_volume   304.42
_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  0.15  1.0
  Ir  Ir1  9  0.1  0.05  0.27  1.0
  Ir  Ir2  3  0.0  0.0  0.37  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Co Ir Ir Ir Ir Cl
Co Ir Ir Ir Ir Cl 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Ir4CoCl crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Ir(2), two equivalent Ir(1), one Co(1), and one Cl(1) atom. The Ir(1)-Ir(2) bond length is 1.39 Å. Both Ir(1)-Ir(1) bond lengths are 0.80 Å. The Ir(1)-Co(1) bond length is 1.65 Å. The Ir(1)-Cl(1) bond length is 2.68 Å. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Ir(1), three equivalent Co(1), and three equivalent Cl(1) atoms. All Ir(2)-Co(1) bond lengths are 3.32 Å. All Ir(2)-Cl(1) bond lengths are 3.07 Å. Co(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Cl(1) atom. The Co(1)-Cl(1) bond length is 1.91 Å. Cl(1) is bonded to three equivalent Ir(1), three equivalent Ir(2), and one Co(1) atom to form distorted corner-sharing ClCoIr6 tetrahedra.