data_TlTeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeRu
_chemical_formula_sum   'Tl1 Te1 Ru1'
_cell_volume   77.77
_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  Tl2  1  0.69  0.69  0.69  1.0
  Te  Te1  1  0.39  0.39  0.39  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_TlTeRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlTeRu
_chemical_formula_sum   'Tl3 Te3 Ru3'
_cell_volume   233.3
_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  0.31  1.0
  Te  Te1  3  0.0  0.0  0.61  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0

Tl Te Ru
RuTlTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Ru(1) is bonded to four equivalent Tl(1) and three equivalent Te(1) atoms to form a mixture of distorted edge and corner-sharing RuTl4Te3 hexagonal pyramids. There are three shorter (2.78 Å) and one longer (3.59 Å) Ru(1)-Tl(1) bond length. All Ru(1)-Te(1) bond lengths are 2.84 Å. Tl(1) is bonded in a distorted hexagonal planar geometry to four equivalent Ru(1) and three equivalent Te(1) atoms. All Tl(1)-Te(1) bond lengths are 2.78 Å. Te(1) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Tl(1) atoms.