data_TiTl4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl4Fe
_chemical_formula_sum   'Ti1 Tl4 Fe1'
_cell_volume   161.94
_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  0.41  0.41  0.25  1.0
  Tl  Tl3  1  0.41  0.25  0.41  1.0
  Tl  Tl4  1  0.25  0.41  0.41  1.0
  Tl  Tl5  1  0.25  0.25  0.25  1.0
  Fe  Fe0  1  0.49  0.49  0.49  1.0

data_TiTl4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTl4Fe
_chemical_formula_sum   'Ti3 Tl12 Fe3'
_cell_volume   485.81
_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  9  0.11  0.05  0.65  1.0
  Tl  Tl2  3  0.0  0.0  0.75  1.0
  Fe  Fe3  3  0.0  0.0  0.51  1.0

Ti Tl Tl Tl Tl Fe
TiFeTl4 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one Tl(2) and six equivalent Tl(1) atoms to form distorted corner-sharing TiTl7 hexagonal pyramids. The Ti(1)-Tl(2) bond length is 3.69 Å. All Ti(1)-Tl(1) bond lengths are 3.30 Å. Fe(1) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. All Fe(1)-Tl(1) bond lengths are 2.12 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Fe(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 1.70 Å. Both Tl(1)-Tl(1) bond lengths are 0.98 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Tl(1) atoms.