data_MgScPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScPdPb
_chemical_formula_sum   'Mg1 Sc1 Pd1 Pb1'
_cell_volume   81.17
_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
  Sc  Sc3  1  0.15  0.15  0.15  1.0
  Pd  Pd2  1  0.72  0.72  0.72  1.0
  Pb  Pb1  1  0.44  0.44  0.44  1.0

data_MgScPdPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgScPdPb
_chemical_formula_sum   'Mg3 Sc3 Pd3 Pb3'
_cell_volume   243.51
_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
  Sc  Sc1  3  0.0  0.0  0.85  1.0
  Pd  Pd2  3  0.0  0.0  0.28  1.0
  Pb  Pb3  3  0.0  0.0  0.56  1.0

Mg Sc Pd Pb
Mg Sc Pd Pb 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 2 - - - 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
MgScPdPb crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 1-coordinate geometry to one Sc(1), four equivalent Pd(1), and three equivalent Pb(1) atoms. The Mg(1)-Sc(1) bond length is 1.84 Å. There are three shorter (2.87 Å) and one longer (3.35 Å) Mg(1)-Pd(1) bond length. All Mg(1)-Pb(1) bond lengths are 3.06 Å. Sc(1) is bonded in a 1-coordinate geometry to one Mg(1), three equivalent Pd(1), and four equivalent Pb(1) atoms. All Sc(1)-Pd(1) bond lengths are 3.06 Å. There are three shorter (2.87 Å) and one longer (3.35 Å) Sc(1)-Pb(1) bond length. Pd(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Sc(1), and four equivalent Pb(1) atoms. There are three shorter (2.87 Å) and one longer (3.35 Å) Pd(1)-Pb(1) bond length. Pb(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Sc(1), and four equivalent Pd(1) atoms.