data_La2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuIr
_chemical_formula_sum   'La2 Cu1 Ir1'
_cell_volume   83.74
_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
  La  La2  1  0.47  0.47  0.47  1.0
  La  La3  1  0.21  0.21  0.21  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.74  0.74  0.74  1.0

data_La2CuIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2CuIr
_chemical_formula_sum   'La6 Cu3 Ir3'
_cell_volume   251.22
_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
  La  La0  3  0.0  0.0  0.53  1.0
  La  La1  3  0.0  0.0  0.79  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.26  1.0

La La Cu Ir
La2IrCu crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent Ir(1) atoms to form distorted corner-sharing LaIr4 tetrahedra. There are three shorter (2.96 Å) and one longer (3.17 Å) La(1)-Ir(1) bond length. In the second La site, La(2) is bonded in a distorted single-bond geometry to six equivalent Ir(1) and one Cu(1) atom. There are three shorter (3.29 Å) and three longer (3.67 Å) La(2)-Ir(1) bond lengths. The La(2)-Cu(1) bond length is 2.51 Å. Ir(1) is bonded in a 14-coordinate geometry to four equivalent La(1), six equivalent La(2), and four equivalent Cu(1) atoms. There are three shorter (2.96 Å) and one longer (3.17 Å) Ir(1)-Cu(1) bond length. Cu(1) is bonded in a distorted single-bond geometry to one La(2) and four equivalent Ir(1) atoms.