data_ZrTiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiIr
_chemical_formula_sum   'Zr1 Ti1 Ir1'
_cell_volume   61.9
_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  Zr2  1  0.14  0.14  0.14  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.57  0.57  0.57  1.0

data_ZrTiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiIr
_chemical_formula_sum   'Zr3 Ti3 Ir3'
_cell_volume   185.71
_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  0.86  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.43  1.0

Zr Ti Ir
ZrTiIr crystallizes in the trigonal R3m space group. Zr(1) is bonded to one Ti(1) and three equivalent Ir(1) atoms to form distorted ZrTiIr3 tetrahedra that share corners with three equivalent Ti(1)ZrIr3 tetrahedra, corners with six equivalent Zr(1)TiIr3 tetrahedra, and edges with three equivalent Ti(1)ZrIr3 tetrahedra. The Zr(1)-Ti(1) bond length is 1.52 Å. All Zr(1)-Ir(1) bond lengths are 2.77 Å. Ti(1) is bonded to one Zr(1) and three equivalent Ir(1) atoms to form distorted TiZrIr3 tetrahedra that share corners with three equivalent Zr(1)TiIr3 tetrahedra, corners with six equivalent Ti(1)ZrIr3 tetrahedra, and edges with three equivalent Zr(1)TiIr3 tetrahedra. All Ti(1)-Ir(1) bond lengths are 2.77 Å. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Ti(1) atoms.