data_TlCd2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Pt
_chemical_formula_sum   'Tl1 Cd2 Pt1'
_cell_volume   84.9
_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
  Cd  Cd0  1  0.23  0.23  0.23  1.0
  Cd  Cd1  1  0.74  0.74  0.74  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0

data_TlCd2Pt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCd2Pt
_chemical_formula_sum   'Tl3 Cd6 Pt3'
_cell_volume   254.71
_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
  Cd  Cd1  3  0.0  0.0  0.26  1.0
  Cd  Cd2  3  0.0  0.0  0.77  1.0
  Pt  Pt3  3  0.0  0.0  0.0  1.0

Tl Cd Cd Pt
PtCd2Tl is Heusler structured and crystallizes in the trigonal R3m space group. Pt(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cd(1), four equivalent Cd(2), and three equivalent Tl(1) atoms. There is one shorter (2.81 Å) and three longer (3.10 Å) Pt(1)-Cd(1) bond lengths. There are three shorter (3.00 Å) and one longer (3.09 Å) Pt(1)-Cd(2) bond length. All Pt(1)-Tl(1) bond lengths are 3.41 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to four equivalent Pt(1) and four equivalent Tl(1) atoms. There are three shorter (3.00 Å) and one longer (3.09 Å) Cd(1)-Tl(1) bond length. In the second Cd site, Cd(2) is bonded in a distorted body-centered cubic geometry to four equivalent Pt(1) and four equivalent Tl(1) atoms. There are three shorter (3.00 Å) and one longer (3.09 Å) Cd(2)-Tl(1) bond length. Tl(1) is bonded in a 11-coordinate geometry to three equivalent Pt(1), four equivalent Cd(1), and four equivalent Cd(2) atoms.