data_GaCoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCoPd
_chemical_formula_sum   'Ga1 Co1 Pd1'
_cell_volume   46.92
_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
  Ga  Ga1  1  0.29  0.29  0.29  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.43  0.43  0.43  1.0

data_GaCoPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaCoPd
_chemical_formula_sum   'Ga3 Co3 Pd3'
_cell_volume   140.75
_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
  Ga  Ga0  3  0.0  0.0  0.71  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.57  1.0

Ga Co Pd
Ga Co Pd 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 2 - o o 1 2 o - o 1 2 o o - 
PdCoGa is half-Heusler structured and crystallizes in the trigonal R3m space group. Co(1) is bonded in a 10-coordinate geometry to six equivalent Pd(1) and four equivalent Ga(1) atoms. There are three shorter (2.53 Å) and three longer (3.30 Å) Co(1)-Pd(1) bond lengths. There are three shorter (2.37 Å) and one longer (2.92 Å) Co(1)-Ga(1) bond length. Pd(1) is bonded in a single-bond geometry to six equivalent Co(1) and one Ga(1) atom. The Pd(1)-Ga(1) bond length is 1.36 Å. Ga(1) is bonded in a single-bond geometry to four equivalent Co(1) and one Pd(1) atom.