data_Zn4CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4CoIr
_chemical_formula_sum   'Zn4 Co1 Ir1'
_cell_volume   80.99
_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
  Zn  Zn2  1  0.29  0.57  0.29  1.0
  Zn  Zn3  1  0.57  0.29  0.29  1.0
  Zn  Zn4  1  0.57  0.57  0.57  1.0
  Zn  Zn5  1  0.29  0.29  0.57  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.15  0.15  0.15  1.0

data_Zn4CoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4CoIr
_chemical_formula_sum   'Zn12 Co3 Ir3'
_cell_volume   242.97
_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
  Zn  Zn0  9  0.09  0.19  0.61  1.0
  Zn  Zn1  3  0.0  0.0  0.43  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.85  1.0

Zn Zn Zn Zn Co Ir
IrCoZn4 crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 1-coordinate geometry to one Co(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. The Ir(1)-Co(1) bond length is 1.80 Å. All Ir(1)-Zn(1) bond lengths are 2.32 Å. All Ir(1)-Zn(2) bond lengths are 3.00 Å. Co(1) is bonded in a 4-coordinate geometry to one Ir(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Co(1)-Zn(1) bond lengths are 2.11 Å. All Co(1)-Zn(2) bond lengths are 3.01 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one Ir(1), one Co(1), one Zn(2), and two equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 2.37 Å. Both Zn(1)-Zn(1) bond lengths are 1.37 Å. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Ir(1), three equivalent Co(1), and three equivalent Zn(1) atoms.