data_MgZrCdPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCdPd
_chemical_formula_sum   'Mg1 Zr1 Cd1 Pd1'
_cell_volume   76.98
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.38  0.38  0.38  1.0
  Cd  Cd0  1  0.69  0.69  0.69  1.0
  Pd  Pd2  1  0.06  0.06  0.06  1.0

data_MgZrCdPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZrCdPd
_chemical_formula_sum   'Mg3 Zr3 Cd3 Pd3'
_cell_volume   230.95
_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
  Zr  Zr1  3  0.0  0.0  0.62  1.0
  Cd  Cd2  3  0.0  0.0  0.31  1.0
  Pd  Pd3  3  0.0  0.0  0.94  1.0

Mg Zr Cd Pd
Mg Zr Cd Pd 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
MgZrPdCd crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to three equivalent Zr(1), one Pd(1), and three equivalent Cd(1) atoms. All Mg(1)-Zr(1) bond lengths are 2.80 Å. The Mg(1)-Pd(1) bond length is 0.76 Å. All Mg(1)-Cd(1) bond lengths are 2.77 Å. Zr(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Pd(1), and four equivalent Cd(1) atoms. There are three shorter (2.77 Å) and one longer (3.65 Å) Zr(1)-Pd(1) bond length. There are three shorter (2.77 Å) and one longer (3.65 Å) Zr(1)-Cd(1) bond length. Pd(1) is bonded in a single-bond geometry to one Mg(1), four equivalent Zr(1), and three equivalent Cd(1) atoms. All Pd(1)-Cd(1) bond lengths are 2.80 Å. Cd(1) is bonded in a 10-coordinate geometry to three equivalent Mg(1), four equivalent Zr(1), and three equivalent Pd(1) atoms.