data_InMo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InMo2Pd
_chemical_formula_sum   'In1 Mo2 Pd1'
_cell_volume   67.8
_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
  In  In0  1  0.85  0.85  0.85  1.0
  Mo  Mo1  1  0.62  0.62  0.62  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.24  0.24  0.24  1.0

data_InMo2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InMo2Pd
_chemical_formula_sum   'In3 Mo6 Pd3'
_cell_volume   203.41
_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
  In  In0  3  0.0  0.0  0.15  1.0
  Mo  Mo1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.38  1.0
  Pd  Pd3  3  0.0  0.0  0.76  1.0

In Mo Mo Pd
In Mo Mo Pd 0 2 + + + 0 1 o + o 0 1 + o o 0 1 o o + 0 1 o o o 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o - 2 3 - o o 2 3 o - o 
Mo2PdIn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), three equivalent Pd(1), and four equivalent In(1) atoms. All Mo(1)-Mo(2) bond lengths are 2.70 Å. All Mo(1)-Pd(1) bond lengths are 2.70 Å. There is one shorter (2.65 Å) and three longer (2.86 Å) Mo(1)-In(1) bond lengths. In the second Mo site, Mo(2) is bonded in a single-bond geometry to three equivalent Mo(1), four equivalent Pd(1), and one In(1) atom. There is one shorter (2.65 Å) and three longer (2.86 Å) Mo(2)-Pd(1) bond lengths. The Mo(2)-In(1) bond length is 1.63 Å. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Mo(1), four equivalent Mo(2), and three equivalent In(1) atoms. All Pd(1)-In(1) bond lengths are 2.70 Å. In(1) is bonded in a distorted single-bond geometry to one Mo(2), four equivalent Mo(1), and three equivalent Pd(1) atoms.