data_MgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd2
_chemical_formula_sum   'Mg2 Pd4'
_cell_volume   104.1
_cell_formula_units_Z   2
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  0.87  0.87  0.87  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.67  0.8  0.8  1.0
  Pd  Pd3  1  0.8  0.67  0.8  1.0
  Pd  Pd4  1  0.8  0.8  0.67  1.0
  Pd  Pd5  1  0.67  0.67  0.67  1.0

data_MgPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgPd2
_chemical_formula_sum   'Mg6 Pd12'
_cell_volume   312.29
_cell_formula_units_Z   6
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
  Mg  Mg1  3  0.0  0.0  0.13  1.0
  Pd  Pd2  9  0.09  0.04  0.24  1.0
  Pd  Pd3  3  0.0  0.0  0.33  1.0

Mg Mg Pd Pd Pd Pd
MgPd2 crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Mg(2), three equivalent Pd(1), and three equivalent Pd(2) atoms. The Mg(1)-Mg(2) bond length is 1.72 Å. All Mg(1)-Pd(1) bond lengths are 1.49 Å. All Mg(1)-Pd(2) bond lengths are 3.50 Å. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent Pd(1), and three equivalent Pd(2) atoms. All Mg(2)-Pd(1) bond lengths are 2.88 Å. All Mg(2)-Pd(2) bond lengths are 3.05 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Pd(2), and two equivalent Pd(1) atoms. The Pd(1)-Pd(2) bond length is 1.22 Å. Both Pd(1)-Pd(1) bond lengths are 0.70 Å. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and three equivalent Pd(1) atoms.