data_YCdCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCdCu
_chemical_formula_sum   'Y1 Cd1 Cu1'
_cell_volume   78.9
_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
  Y  Y2  1  0.7  0.7  0.7  1.0
  Cd  Cd0  1  0.4  0.4  0.4  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_YCdCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YCdCu
_chemical_formula_sum   'Y3 Cd3 Cu3'
_cell_volume   236.71
_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
  Y  Y0  3  0.0  0.0  0.3  1.0
  Cd  Cd1  3  0.0  0.0  0.6  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0

Y Cd Cu
Y Cd Cu 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o + 1 2 o + o 1 2 + o o 
YCuCd is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to four equivalent Cu(1) and four equivalent Cd(1) atoms to form distorted YCd4Cu4 hexagonal bipyramids that share corners with six equivalent Cu(1)Y4Cd3 hexagonal pyramids, corners with six equivalent Cd(1)Y4Cu3 hexagonal pyramids, edges with twelve equivalent Y(1)Cd4Cu4 hexagonal bipyramids, edges with three equivalent Cu(1)Y4Cd3 hexagonal pyramids, and edges with three equivalent Cd(1)Y4Cu3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.51 Å) Y(1)-Cu(1) bond length. There are three shorter (2.81 Å) and one longer (3.51 Å) Y(1)-Cd(1) bond length. Cu(1) is bonded to four equivalent Y(1) and three equivalent Cd(1) atoms to form distorted CuY4Cd3 hexagonal pyramids that share corners with six equivalent Y(1)Cd4Cu4 hexagonal bipyramids, corners with four equivalent Cd(1)Y4Cu3 hexagonal pyramids, corners with six equivalent Cu(1)Y4Cd3 hexagonal pyramids, edges with three equivalent Y(1)Cd4Cu4 hexagonal bipyramids, edges with six equivalent Cu(1)Y4Cd3 hexagonal pyramids, and edges with six equivalent Cd(1)Y4Cu3 hexagonal pyramids. All Cu(1)-Cd(1) bond lengths are 2.90 Å. Cd(1) is bonded to four equivalent Y(1) and three equivalent Cu(1) atoms to form distorted CdY4Cu3 hexagonal pyramids that share corners with six equivalent Y(1)Cd4Cu4 hexagonal bipyramids, corners with four equivalent Cu(1)Y4Cd3 hexagonal pyramids, corners with six equivalent Cd(1)Y4Cu3 hexagonal pyramids, edges with three equivalent Y(1)Cd4Cu4 hexagonal bipyramids, edges with six equivalent Cu(1)Y4Cd3 hexagonal pyramids, and edges with six equivalent Cd(1)Y4Cu3 hexagonal pyramids.