data_TiTlPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlPt
_chemical_formula_sum   'Ti1 Tl1 Pt1'
_cell_volume   63.6
_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  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.75  0.75  0.75  1.0
  Pt  Pt0  1  0.17  0.17  0.17  1.0

data_TiTlPt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTlPt
_chemical_formula_sum   'Ti3 Tl3 Pt3'
_cell_volume   190.79
_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  0.25  1.0
  Pt  Pt2  3  0.0  0.0  0.83  1.0

Ti Tl Pt
Ti Tl Pt 0 2 o o o 0 1 - o - 0 1 o - - 0 1 - - o 0 1 - - - 1 2 o + + 1 2 + o + 1 2 + + o 
TiPtTl is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Pt(1) and four equivalent Tl(1) atoms. The Ti(1)-Pt(1) bond length is 1.84 Å. There is one shorter (2.72 Å) and three longer (2.75 Å) Ti(1)-Tl(1) bond lengths. Pt(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent Tl(1) atoms. All Pt(1)-Tl(1) bond lengths are 2.74 Å. Tl(1) is bonded in a 7-coordinate geometry to four equivalent Ti(1) and three equivalent Pt(1) atoms.