data_SiMo4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo4Pd
_chemical_formula_sum   'Si1 Mo4 Pd1'
_cell_volume   98.57
_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
  Si  Si5  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.58  0.58  0.75  1.0
  Mo  Mo1  1  0.58  0.75  0.58  1.0
  Mo  Mo2  1  0.75  0.58  0.58  1.0
  Mo  Mo3  1  0.75  0.75  0.75  1.0
  Pd  Pd4  1  0.5  0.5  0.5  1.0

data_SiMo4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiMo4Pd
_chemical_formula_sum   'Si3 Mo12 Pd3'
_cell_volume   295.71
_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
  Si  Si0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.06  0.11  0.36  1.0
  Mo  Mo2  3  0.0  0.0  0.25  1.0
  Pd  Pd3  3  0.0  0.0  0.5  1.0

Si Mo Mo Mo Mo Pd
Mo4PdSi crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), one Pd(1), and two equivalent Si(1) atoms. The Mo(1)-Mo(2) bond length is 1.55 Å. Both Mo(1)-Mo(1) bond lengths are 0.89 Å. The Mo(1)-Pd(1) bond length is 1.83 Å. Both Mo(1)-Si(1) bond lengths are 2.80 Å. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Pd(1), and four equivalent Si(1) atoms. All Mo(2)-Pd(1) bond lengths are 3.16 Å. There is one shorter (3.14 Å) and three longer (3.19 Å) Mo(2)-Si(1) bond lengths. Pd(1) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(2) atoms. Si(1) is bonded in a 7-coordinate geometry to four equivalent Mo(2) and six equivalent Mo(1) atoms.