data_LaCdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCdIr
_chemical_formula_sum   'La1 Cd1 Ir1'
_cell_volume   79.17
_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  0.41  0.41  0.41  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.7  0.7  0.7  1.0

data_LaCdIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCdIr
_chemical_formula_sum   'La3 Cd3 Ir3'
_cell_volume   237.51
_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  0.59  1.0
  Cd  Cd1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.3  1.0

La Cd Ir
La Cd Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
LaIrCd is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Ir(1) and three equivalent Cd(1) atoms to form distorted LaCd3Ir4 hexagonal pyramids that share corners with six equivalent Ir(1)La4Cd4 hexagonal bipyramids, corners with six equivalent La(1)Cd3Ir4 hexagonal pyramids, edges with three equivalent Ir(1)La4Cd4 hexagonal bipyramids, and edges with six equivalent La(1)Cd3Ir4 hexagonal pyramids. There are three shorter (2.82 Å) and one longer (3.49 Å) La(1)-Ir(1) bond length. All La(1)-Cd(1) bond lengths are 2.92 Å. Ir(1) is bonded to four equivalent La(1) and four equivalent Cd(1) atoms to form distorted IrLa4Cd4 hexagonal bipyramids that share corners with six equivalent La(1)Cd3Ir4 hexagonal pyramids, edges with twelve equivalent Ir(1)La4Cd4 hexagonal bipyramids, and edges with three equivalent La(1)Cd3Ir4 hexagonal pyramids. There are three shorter (2.82 Å) and one longer (3.49 Å) Ir(1)-Cd(1) bond length. Cd(1) is bonded in a 7-coordinate geometry to three equivalent La(1) and four equivalent Ir(1) atoms.