data_GaCuPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuPd4
_chemical_formula_sum   'Ga1 Cu1 Pd4'
_cell_volume   100.18
_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  0.84  0.84  0.84  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.76  0.76  0.61  1.0
  Pd  Pd3  1  0.76  0.61  0.76  1.0
  Pd  Pd4  1  0.61  0.76  0.76  1.0
  Pd  Pd5  1  0.61  0.61  0.61  1.0

data_GaCuPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaCuPd4
_chemical_formula_sum   'Ga3 Cu3 Pd12'
_cell_volume   300.55
_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  0.16  1.0
  Cu  Cu1  3  0.0  0.0  1.0  1.0
  Pd  Pd2  9  0.1  0.05  0.29  1.0
  Pd  Pd3  3  0.0  0.0  0.39  1.0

Ga Cu Pd Pd Pd Pd
Ga Cu Pd Pd Pd Pd 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Pd4CuGa crystallizes in the trigonal R3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 6-coordinate geometry to three equivalent Pd(1) and three equivalent Ga(1) atoms. All Pd(2)-Pd(1) bond lengths are 1.41 Å. All Pd(2)-Ga(1) bond lengths are 3.26 Å. In the second Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Pd(2), two equivalent Pd(1), one Cu(1), and one Ga(1) atom. Both Pd(1)-Pd(1) bond lengths are 0.81 Å. The Pd(1)-Cu(1) bond length is 2.61 Å. The Pd(1)-Ga(1) bond length is 1.74 Å. Cu(1) is bonded in a distorted tetrahedral geometry to three equivalent Pd(1) and one Ga(1) atom. The Cu(1)-Ga(1) bond length is 2.00 Å. Ga(1) is bonded in a 4-coordinate geometry to three equivalent Pd(1), three equivalent Pd(2), and one Cu(1) atom.