data_Ga4NiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga4NiPd
_chemical_formula_sum   'Ga4 Ni1 Pd1'
_cell_volume   94.89
_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  Ga0  1  0.71  0.71  0.53  1.0
  Ga  Ga1  1  0.71  0.53  0.71  1.0
  Ga  Ga2  1  0.53  0.71  0.71  1.0
  Ga  Ga3  1  0.53  0.53  0.53  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.81  0.81  0.81  1.0

data_Ga4NiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga4NiPd
_chemical_formula_sum   'Ga12 Ni3 Pd3'
_cell_volume   284.66
_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  9  0.13  0.06  0.35  1.0
  Ga  Ga1  3  0.0  0.0  0.47  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.19  1.0

Ga Ga Ga Ga Ni Pd
Ga Ga Ga Ga Ni Pd 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 2 3 o o o 2 4 o + + 2 5 o o o 4 5 - - - 
PdNiGa4 crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. The Pd(1)-Ni(1) bond length is 2.38 Å. All Pd(1)-Ga(1) bond lengths are 2.06 Å. All Pd(1)-Ga(2) bond lengths are 3.02 Å. Ni(1) is bonded in a trigonal pyramidal geometry to one Pd(1) and three equivalent Ga(1) atoms. All Ni(1)-Ga(1) bond lengths are 2.41 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 5-coordinate geometry to one Pd(1), one Ni(1), one Ga(2), and two equivalent Ga(1) atoms. The Ga(1)-Ga(2) bond length is 1.67 Å. Both Ga(1)-Ga(1) bond lengths are 0.97 Å. In the second Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Pd(1) and three equivalent Ga(1) atoms.