data_HoTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTi2Tl
_chemical_formula_sum   'Ho1 Ti2 Tl1'
_cell_volume   81.76
_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
  Ho  Ho0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.17  0.17  0.17  1.0
  Ti  Ti2  1  0.72  0.72  0.72  1.0
  Tl  Tl3  1  0.44  0.44  0.44  1.0

data_HoTi2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HoTi2Tl
_chemical_formula_sum   'Ho3 Ti6 Tl3'
_cell_volume   245.29
_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
  Ho  Ho0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.28  1.0
  Ti  Ti2  3  0.0  0.0  0.83  1.0
  Tl  Tl3  3  0.0  0.0  0.56  1.0

Ho Ti Ti Tl
HoTi2Tl is Heusler structured and crystallizes in the trigonal R3m space group. Ho(1) is bonded in a distorted single-bond geometry to one Ti(1), four equivalent Ti(2), and three equivalent Tl(1) atoms. The Ho(1)-Ti(1) bond length is 2.00 Å. There are three shorter (2.89 Å) and one longer (3.31 Å) Ho(1)-Ti(2) bond length. All Ho(1)-Tl(1) bond lengths are 3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ho(1) and four equivalent Tl(1) atoms. There are three shorter (2.89 Å) and one longer (3.31 Å) Ti(1)-Tl(1) bond length. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to four equivalent Ho(1) and four equivalent Tl(1) atoms. There are three shorter (2.89 Å) and one longer (3.31 Å) Ti(2)-Tl(1) bond length. Tl(1) is bonded in a 11-coordinate geometry to three equivalent Ho(1), four equivalent Ti(1), and four equivalent Ti(2) atoms.