data_TlRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuCl2
_chemical_formula_sum   'Tl1 Ru1 Cl2'
_cell_volume   92.59
_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  0.59  0.59  0.59  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.39  0.39  0.39  1.0
  Cl  Cl1  1  0.8  0.8  0.8  1.0

data_TlRuCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlRuCl2
_chemical_formula_sum   'Tl3 Ru3 Cl6'
_cell_volume   277.77
_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  0.41  1.0
  Ru  Ru1  3  0.0  0.0  -0.0  1.0
  Cl  Cl2  3  0.0  0.0  0.2  1.0
  Cl  Cl3  3  0.0  0.0  0.61  1.0

Tl Ru Cl Cl
RuTlCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 7-coordinate geometry to three equivalent Tl(1), one Cl(2), and three equivalent Cl(1) atoms. All Ru(1)-Tl(1) bond lengths are 3.08 Å. The Ru(1)-Cl(2) bond length is 2.55 Å. All Ru(1)-Cl(1) bond lengths are 3.00 Å. Tl(1) is bonded in a distorted linear geometry to three equivalent Ru(1), one Cl(1), and one Cl(2) atom. The Tl(1)-Cl(1) bond length is 2.55 Å. The Tl(1)-Cl(2) bond length is 2.55 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Ru(1) and one Tl(1) atom to form distorted corner-sharing ClTlRu3 tetrahedra. In the second Cl site, Cl(2) is bonded in a linear geometry to one Ru(1) and one Tl(1) atom.