data_MnCu4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu4Ir
_chemical_formula_sum   'Mn1 Cu4 Ir1'
_cell_volume   76.0
_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
  Mn  Mn5  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.2  0.2  0.52  1.0
  Cu  Cu1  1  0.2  0.52  0.2  1.0
  Cu  Cu2  1  0.52  0.2  0.2  1.0
  Cu  Cu3  1  0.52  0.52  0.52  1.0
  Ir  Ir4  1  0.04  0.04  0.04  1.0

data_MnCu4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCu4Ir
_chemical_formula_sum   'Mn3 Cu12 Ir3'
_cell_volume   228.01
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.11  0.21  0.69  1.0
  Cu  Cu2  3  0.0  0.0  0.48  1.0
  Ir  Ir3  3  0.0  0.0  0.96  1.0

Mn Cu Cu Cu Cu Ir
Mn Cu Cu Cu Cu Ir 0 5 o o o 0 4 o - - 0 4 - o - 0 4 - - o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 3 4 o o o 3 4 o o - 3 4 o - o 4 5 o o + 4 5 o + o 4 5 + o o 
MnIrCu4 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a single-bond geometry to one Ir(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. The Mn(1)-Ir(1) bond length is 0.50 Å. All Mn(1)-Cu(1) bond lengths are 1.89 Å. All Mn(1)-Cu(2) bond lengths are 3.22 Å. Ir(1) is bonded in a single-bond geometry to one Mn(1) and three equivalent Cu(2) atoms. All Ir(1)-Cu(2) bond lengths are 3.23 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.53 Å. There is one shorter (2.64 Å) and two longer (2.80 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a 15-coordinate geometry to three equivalent Mn(1), three equivalent Ir(1), and nine equivalent Cu(1) atoms.