data_TlSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2Pd
_chemical_formula_sum   'Tl1 Sb2 Pd1'
_cell_volume   97.96
_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  0.49  0.49  0.49  1.0
  Sb  Sb1  1  0.66  0.66  0.66  1.0
  Sb  Sb2  1  0.83  0.83  0.83  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_TlSb2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlSb2Pd
_chemical_formula_sum   'Tl3 Sb6 Pd3'
_cell_volume   293.88
_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  0.51  1.0
  Sb  Sb1  3  0.0  0.0  0.17  1.0
  Sb  Sb2  3  0.0  0.0  0.34  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Tl Sb Sb Pd
Tl Sb Sb Pd 0 1 o o o 1 2 o o o 2 3 + + + 
PdTlSb2 crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 1-coordinate geometry to one Sb(2) and three equivalent Sb(1) atoms. The Pd(1)-Sb(2) bond length is 2.16 Å. All Pd(1)-Sb(1) bond lengths are 2.99 Å. Tl(1) is bonded to one Sb(1) and three equivalent Sb(2) atoms to form distorted TlSb4 trigonal pyramids that share  a cornercorner with one Sb(2)Tl3SbPd trigonal bipyramid, corners with three equivalent Sb(1)TlSbPd3 trigonal bipyramids, and corners with six equivalent Tl(1)Sb4 trigonal pyramids. The Tl(1)-Sb(1) bond length is 2.16 Å. All Tl(1)-Sb(2) bond lengths are 2.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Pd(1), one Tl(1), and one Sb(2) atom to form distorted SbTlSbPd3 trigonal bipyramids that share corners with six equivalent Sb(1)TlSbPd3 trigonal bipyramids, corners with three equivalent Tl(1)Sb4 trigonal pyramids, and edges with three equivalent Sb(2)Tl3SbPd trigonal bipyramids. The Sb(1)-Sb(2) bond length is 2.16 Å. In the second Sb site, Sb(2) is bonded to one Pd(1), three equivalent Tl(1), and one Sb(1) atom to form SbTl3SbPd trigonal bipyramids that share corners with six equivalent Sb(2)Tl3SbPd trigonal bipyramids,  a cornercorner with one Tl(1)Sb4 trigonal pyramid, and edges with three equivalent Sb(1)TlSbPd3 trigonal bipyramids.