data_TiCdMoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdMoPd
_chemical_formula_sum   'Ti1 Cd1 Mo1 Pd1'
_cell_volume   68.52
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.62  0.62  0.62  1.0
  Mo  Mo1  1  0.25  0.25  0.25  1.0
  Pd  Pd2  1  0.87  0.87  0.87  1.0

data_TiCdMoPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCdMoPd
_chemical_formula_sum   'Ti3 Cd3 Mo3 Pd3'
_cell_volume   205.55
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.38  1.0
  Mo  Mo2  3  0.0  0.0  0.75  1.0
  Pd  Pd3  3  0.0  0.0  0.13  1.0

Ti Cd Mo Pd
Ti Cd Mo Pd 0 3 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 - - o 2 3 - o - 2 3 o - - 
TiMoPdCd crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to four equivalent Mo(1), one Pd(1), and three equivalent Cd(1) atoms. There is one shorter (2.79 Å) and three longer (2.82 Å) Ti(1)-Mo(1) bond lengths. The Ti(1)-Pd(1) bond length is 1.44 Å. All Ti(1)-Cd(1) bond lengths are 2.70 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Pd(1), and three equivalent Cd(1) atoms. All Mo(1)-Pd(1) bond lengths are 2.70 Å. All Mo(1)-Cd(1) bond lengths are 2.70 Å. Pd(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Mo(1), and four equivalent Cd(1) atoms. There is one shorter (2.79 Å) and three longer (2.82 Å) Pd(1)-Cd(1) bond lengths. Cd(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Mo(1), and four equivalent Pd(1) atoms.