data_TiTlPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlPd4
_chemical_formula_sum   'Ti1 Tl1 Pd4'
_cell_volume   104.67
_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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.87  0.87  0.87  1.0
  Pd  Pd0  1  0.8  0.8  0.68  1.0
  Pd  Pd1  1  0.8  0.68  0.8  1.0
  Pd  Pd2  1  0.68  0.8  0.8  1.0
  Pd  Pd3  1  0.68  0.68  0.68  1.0

data_TiTlPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTlPd4
_chemical_formula_sum   'Ti3 Tl3 Pd12'
_cell_volume   314.02
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.13  1.0
  Pd  Pd2  9  0.08  0.04  0.24  1.0
  Pd  Pd3  3  0.0  0.0  0.32  1.0

Ti Tl Pd Pd Pd Pd
Ti Tl Pd Pd Pd Pd 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TiPd4Tl crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 7-coordinate geometry to three equivalent Pd(1), three equivalent Pd(2), and one Tl(1) atom. All Ti(1)-Pd(1) bond lengths are 2.95 Å. All Ti(1)-Pd(2) bond lengths are 3.06 Å. The Ti(1)-Tl(1) bond length is 1.68 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) and three equivalent Pd(1) atoms. All Pd(2)-Pd(1) bond lengths are 1.12 Å. In the second Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Ti(1), one Pd(2), two equivalent Pd(1), and one Tl(1) atom. Both Pd(1)-Pd(1) bond lengths are 0.65 Å. The Pd(1)-Tl(1) bond length is 1.46 Å. Tl(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Pd(1) atoms.