data_ZrFeIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeIrRu
_chemical_formula_sum   'Zr1 Fe1 Ir1 Ru1'
_cell_volume   63.29
_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  0.16  0.16  0.16  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.74  0.74  0.74  1.0
  Ru  Ru2  1  0.58  0.58  0.58  1.0

data_ZrFeIrRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrFeIrRu
_chemical_formula_sum   'Zr3 Fe3 Ir3 Ru3'
_cell_volume   189.87
_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  0.84  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.26  1.0
  Ru  Ru3  3  0.0  0.0  0.42  1.0

Zr Fe Ir Ru
Zr Fe Ir Ru 0 1 o o o 2 3 o o o 
ZrRuFeIr crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted single-bond geometry to three equivalent Ru(1), one Fe(1), and three equivalent Ir(1) atoms. All Zr(1)-Ru(1) bond lengths are 2.75 Å. The Zr(1)-Fe(1) bond length is 1.79 Å. All Zr(1)-Ir(1) bond lengths are 2.75 Å. Ru(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Fe(1), and one Ir(1) atom. All Ru(1)-Fe(1) bond lengths are 2.75 Å. The Ru(1)-Ir(1) bond length is 1.79 Å. Fe(1) is bonded in a single-bond geometry to one Zr(1), three equivalent Ru(1), and four equivalent Ir(1) atoms. There are three shorter (2.72 Å) and one longer (2.80 Å) Fe(1)-Ir(1) bond length. Ir(1) is bonded in a 8-coordinate geometry to three equivalent Zr(1), one Ru(1), and four equivalent Fe(1) atoms.