data_Tl4PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4PdSe
_chemical_formula_sum   'Tl4 Pd1 Se1'
_cell_volume   174.71
_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  Tl2  1  0.33  0.55  0.55  1.0
  Tl  Tl3  1  0.55  0.55  0.33  1.0
  Tl  Tl4  1  0.55  0.33  0.55  1.0
  Tl  Tl5  1  0.33  0.33  0.33  1.0
  Pd  Pd0  1  0.66  0.66  0.66  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl4PdSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   15.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4PdSe
_chemical_formula_sum   'Tl12 Pd3 Se3'
_cell_volume   524.14
_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  9  0.15  0.07  0.53  1.0
  Tl  Tl1  3  0.0  0.0  0.67  1.0
  Pd  Pd2  3  0.0  0.0  0.34  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Tl Tl Tl Tl Pd Se
PdTl4Se is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three 7782-49-2 atoms and three PdTl4 clusters. In each PdTl4 cluster, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. All Pd(1)-Tl(1) bond lengths are 2.91 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Pd(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.37 Å. Both Tl(1)-Tl(1) bond lengths are 1.37 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms.