data_Fe4SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4SnIr
_chemical_formula_sum   'Fe4 Sn1 Ir1'
_cell_volume   81.13
_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
  Fe  Fe0  1  0.29  0.29  0.29  1.0
  Fe  Fe1  1  0.58  0.29  0.58  1.0
  Fe  Fe2  1  0.29  0.58  0.58  1.0
  Fe  Fe3  1  0.58  0.58  0.29  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.72  0.72  0.72  1.0

data_Fe4SnIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4SnIr
_chemical_formula_sum   'Fe12 Sn3 Ir3'
_cell_volume   243.39
_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
  Fe  Fe0  9  0.19  0.09  0.52  1.0
  Fe  Fe1  3  0.0  0.0  0.71  1.0
  Sn  Sn2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.28  1.0

Fe Fe Fe Fe Sn Ir
Fe4IrSn crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2), three equivalent Ir(1), and three equivalent Sn(1) atoms. All Fe(1)-Fe(2) bond lengths are 2.39 Å. All Fe(1)-Ir(1) bond lengths are 3.00 Å. All Fe(1)-Sn(1) bond lengths are 2.84 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Fe(1), two equivalent Fe(2), one Ir(1), and one Sn(1) atom. Both Fe(2)-Fe(2) bond lengths are 1.38 Å. The Fe(2)-Ir(1) bond length is 2.33 Å. The Fe(2)-Sn(1) bond length is 2.97 Å. Ir(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and three equivalent Sn(1) atoms. All Ir(1)-Sn(1) bond lengths are 2.87 Å. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and three equivalent Ir(1) atoms.