data_Mn4SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4SiPd
_chemical_formula_sum   'Mn4 Si1 Pd1'
_cell_volume   72.86
_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
  Mn  Mn0  1  0.15  0.15  0.48  1.0
  Mn  Mn1  1  0.15  0.48  0.15  1.0
  Mn  Mn2  1  0.48  0.15  0.15  1.0
  Mn  Mn3  1  0.48  0.48  0.48  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0
  Pd  Pd4  1  0.97  0.97  0.97  1.0

data_Mn4SiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4SiPd
_chemical_formula_sum   'Mn12 Si3 Pd3'
_cell_volume   218.57
_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
  Mn  Mn0  9  0.11  0.22  0.74  1.0
  Mn  Mn1  3  0.0  0.0  0.52  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.03  1.0

Mn Mn Mn Mn Si Pd
Mn4PdSi crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), three equivalent Mn(2), and one Pd(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.56 Å. There is one shorter (2.69 Å) and two longer (2.71 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Pd(1) bond length is 1.88 Å. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to nine equivalent Mn(1) and three equivalent Si(1) atoms. All Mn(2)-Si(1) bond lengths are 3.19 Å. Pd(1) is bonded in a single-bond geometry to three equivalent Mn(1) and one Si(1) atom. The Pd(1)-Si(1) bond length is 0.32 Å. Si(1) is bonded in a single-bond geometry to three equivalent Mn(2) and one Pd(1) atom.