data_MgNiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiPd
_chemical_formula_sum   'Mg1 Ni1 Pd1'
_cell_volume   52.42
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.97  0.97  0.97  1.0
  Pd  Pd2  1  0.49  0.49  0.49  1.0

data_MgNiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgNiPd
_chemical_formula_sum   'Mg3 Ni3 Pd3'
_cell_volume   157.25
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.03  1.0
  Pd  Pd2  3  0.0  0.0  0.51  1.0

Mg Ni Pd
Mg Ni Pd 0 1 - - - 0 2 o o - 0 2 o - o 0 2 o - - 0 2 - o o 0 2 - o - 0 2 - - o 1 2 + + o 1 2 + o + 1 2 + o o 1 2 o + + 1 2 o + o 1 2 o o + 
MgPdNi crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to three equivalent Pd(1) and one Ni(1) atom. All Mg(1)-Pd(1) bond lengths are 2.89 Å. The Mg(1)-Ni(1) bond length is 0.30 Å. Pd(1) is bonded to three equivalent Mg(1) and three equivalent Ni(1) atoms to form edge-sharing PdMg3Ni3 octahedra. All Pd(1)-Ni(1) bond lengths are 2.89 Å. Ni(1) is bonded in a single-bond geometry to one Mg(1) and three equivalent Pd(1) atoms.