data_TlNiMoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiMoPd
_chemical_formula_sum   'Tl1 Ni1 Mo1 Pd1'
_cell_volume   64.89
_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
  Tl  Tl3  1  0.59  0.59  0.59  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.19  0.19  0.19  1.0
  Pd  Pd2  1  0.78  0.78  0.78  1.0

data_TlNiMoPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNiMoPd
_chemical_formula_sum   'Tl3 Ni3 Mo3 Pd3'
_cell_volume   194.68
_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
  Tl  Tl0  3  0.0  0.0  0.41  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.81  1.0
  Pd  Pd3  3  0.0  0.0  0.22  1.0

Tl Ni Mo Pd
Tl Ni Mo Pd 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 3 o o o 1 3 - - - 1 2 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
MoPdNiTl crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 4-coordinate geometry to one Ni(1) and three equivalent Tl(1) atoms. The Mo(1)-Ni(1) bond length is 2.09 Å. All Mo(1)-Tl(1) bond lengths are 2.72 Å. Pd(1) is bonded in a distorted linear geometry to one Ni(1) and one Tl(1) atom. The Pd(1)-Ni(1) bond length is 2.38 Å. The Pd(1)-Tl(1) bond length is 2.09 Å. Ni(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Pd(1) atom. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1) and one Pd(1) atom.