data_PmTlPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmTlPd2
_chemical_formula_sum   'Pm1 Tl1 Pd2'
_cell_volume   81.42
_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
  Pm  Pm2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.44  0.44  0.44  1.0
  Pd  Pd0  1  0.16  0.16  0.16  1.0
  Pd  Pd1  1  0.72  0.72  0.72  1.0

data_PmTlPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PmTlPd2
_chemical_formula_sum   'Pm3 Tl3 Pd6'
_cell_volume   244.25
_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
  Pm  Pm0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.56  1.0
  Pd  Pd2  3  0.0  0.0  0.28  1.0
  Pd  Pd3  3  0.0  0.0  0.84  1.0

Pm Tl Pd Pd
Pm Tl Pd Pd 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o - - 2 3 - o - 2 3 - - o 
PmPd2Tl is Heusler structured and crystallizes in the trigonal R3m space group. Pm(1) is bonded in a distorted single-bond geometry to one Pd(1), four equivalent Pd(2), and three equivalent Tl(1) atoms. The Pm(1)-Pd(1) bond length is 1.91 Å. There are three shorter (2.88 Å) and one longer (3.34 Å) Pm(1)-Pd(2) bond length. All Pm(1)-Tl(1) bond lengths are 3.08 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Pm(1) and four equivalent Tl(1) atoms. There are three shorter (2.88 Å) and one longer (3.34 Å) Pd(1)-Tl(1) bond length. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Pm(1) and four equivalent Tl(1) atoms. There are three shorter (2.88 Å) and one longer (3.34 Å) Pd(2)-Tl(1) bond length. Tl(1) is bonded in a 11-coordinate geometry to three equivalent Pm(1), four equivalent Pd(1), and four equivalent Pd(2) atoms.