data_ZrTlIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlIrRu
_chemical_formula_sum   'Zr1 Tl1 Ir1 Ru1'
_cell_volume   72.44
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.65  0.65  0.65  1.0
  Ir  Ir0  1  0.31  0.31  0.31  1.0
  Ru  Ru1  1  0.96  0.96  0.96  1.0

data_ZrTlIrRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTlIrRu
_chemical_formula_sum   'Zr3 Tl3 Ir3 Ru3'
_cell_volume   217.32
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.35  1.0
  Ru  Ru2  3  0.0  0.0  0.04  1.0
  Ir  Ir3  3  0.0  0.0  0.69  1.0

Zr Tl Ir Ru
ZrRuIrTl crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to one Ru(1), four equivalent Ir(1), and three equivalent Tl(1) atoms. The Zr(1)-Ru(1) bond length is 0.42 Å. There are three shorter (2.72 Å) and one longer (3.54 Å) Zr(1)-Ir(1) bond length. All Zr(1)-Tl(1) bond lengths are 2.71 Å. Ru(1) is bonded in a single-bond geometry to one Zr(1) and four equivalent Tl(1) atoms. There are three shorter (2.72 Å) and one longer (3.54 Å) Ru(1)-Tl(1) bond length. Ir(1) is bonded in a 7-coordinate geometry to four equivalent Zr(1) and three equivalent Tl(1) atoms. All Ir(1)-Tl(1) bond lengths are 2.71 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), four equivalent Ru(1), and three equivalent Ir(1) atoms.