data_PuFeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuFeIr2
_chemical_formula_sum   'Pu1 Fe1 Ir2'
_cell_volume   62.66
_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
  Pu  Pu3  1  0.15  0.15  0.15  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.73  0.73  0.73  1.0
  Ir  Ir2  1  0.58  0.58  0.58  1.0

data_PuFeIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PuFeIr2
_chemical_formula_sum   'Pu3 Fe3 Ir6'
_cell_volume   187.97
_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
  Pu  Pu0  3  0.0  0.0  0.85  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.27  1.0
  Ir  Ir3  3  0.0  0.0  0.42  1.0

Pu Fe Ir Ir
Pu Fe Ir Ir 0 1 o o o 2 3 o o o 
PuFeIr2 crystallizes in the trigonal R3m space group. Pu(1) is bonded in a distorted single-bond geometry to one Fe(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. The Pu(1)-Fe(1) bond length is 1.66 Å. All Pu(1)-Ir(1) bond lengths are 2.76 Å. All Pu(1)-Ir(2) bond lengths are 2.76 Å. Fe(1) is bonded in a single-bond geometry to one Pu(1), three equivalent Ir(2), and four equivalent Ir(1) atoms. All Fe(1)-Ir(2) bond lengths are 2.76 Å. There are three shorter (2.66 Å) and one longer (2.96 Å) Fe(1)-Ir(1) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to three equivalent Pu(1), four equivalent Fe(1), and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.66 Å. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to three equivalent Pu(1), three equivalent Fe(1), and one Ir(1) atom.