data_TlPdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPdSe
_chemical_formula_sum   'Tl1 Pd1 Se1'
_cell_volume   69.68
_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  0.27  0.27  0.27  1.0
  Pd  Pd0  1  0.63  0.63  0.63  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_TlPdSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlPdSe
_chemical_formula_sum   'Tl3 Pd3 Se3'
_cell_volume   209.04
_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  0.73  1.0
  Pd  Pd1  3  0.0  0.0  0.37  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Tl Pd Se
PdTlSe crystallizes in the trigonal R3m space group. Pd(1) is bonded in a hexagonal planar geometry to three equivalent Tl(1) and three equivalent Se(1) atoms. All Pd(1)-Tl(1) bond lengths are 2.69 Å. All Pd(1)-Se(1) bond lengths are 2.69 Å. Tl(1) is bonded to three equivalent Pd(1) and four equivalent Se(1) atoms to form TlPd3Se4 hexagonal pyramids that share corners with three equivalent Se(1)Tl4Pd3 hexagonal pyramids, corners with six equivalent Tl(1)Pd3Se4 hexagonal pyramids, edges with three equivalent Se(1)Tl4Pd3 hexagonal pyramids, and edges with six equivalent Tl(1)Pd3Se4 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.01 Å) Tl(1)-Se(1) bond length. Se(1) is bonded to three equivalent Pd(1) and four equivalent Tl(1) atoms to form SeTl4Pd3 hexagonal pyramids that share corners with three equivalent Tl(1)Pd3Se4 hexagonal pyramids, corners with six equivalent Se(1)Tl4Pd3 hexagonal pyramids, edges with three equivalent Tl(1)Pd3Se4 hexagonal pyramids, and edges with six equivalent Se(1)Tl4Pd3 hexagonal pyramids.