data_Fe24Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe24Ir5
_chemical_formula_sum   'Fe24 Ir5'
_cell_volume   321.75
_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  0.78  0.22  0.45  1.0
  Fe  Fe1  1  0.22  0.78  0.45  1.0
  Fe  Fe2  1  0.78  0.78  0.18  1.0
  Fe  Fe3  1  0.53  0.53  0.87  1.0
  Fe  Fe4  1  0.78  0.18  0.78  1.0
  Fe  Fe5  1  0.53  0.87  0.53  1.0
  Fe  Fe6  1  0.22  0.45  0.78  1.0
  Fe  Fe7  1  0.78  0.45  0.22  1.0
  Fe  Fe8  1  0.45  0.22  0.78  1.0
  Fe  Fe9  1  0.45  0.78  0.22  1.0
  Fe  Fe10  1  0.87  0.53  0.53  1.0
  Fe  Fe11  1  0.18  0.78  0.78  1.0
  Fe  Fe12  1  0.75  0.25  0.59  1.0
  Fe  Fe13  1  0.25  0.75  0.59  1.0
  Fe  Fe14  1  0.07  0.07  0.73  1.0
  Fe  Fe15  1  0.25  0.25  0.04  1.0
  Fe  Fe16  1  0.07  0.73  0.07  1.0
  Fe  Fe17  1  0.25  0.04  0.25  1.0
  Fe  Fe18  1  0.25  0.59  0.75  1.0
  Fe  Fe19  1  0.75  0.59  0.25  1.0
  Fe  Fe20  1  0.59  0.25  0.75  1.0
  Fe  Fe21  1  0.59  0.75  0.25  1.0
  Fe  Fe22  1  0.04  0.25  0.25  1.0
  Fe  Fe23  1  0.73  0.07  0.07  1.0
  Ir  Ir24  1  0.75  0.25  0.75  1.0
  Ir  Ir25  1  0.25  0.75  0.75  1.0
  Ir  Ir26  1  0.75  0.75  0.25  1.0
  Ir  Ir27  1  0.57  0.57  0.57  1.0
  Ir  Ir28  1  0.0  0.0  0.0  1.0

data_Fe24Ir5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.21
_cell_length_b   12.21
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe24Ir5
_chemical_formula_sum   'Fe72 Ir15'
_cell_volume   965.24
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.05  0.44  0.2  1.0
  Fe  Fe1  18  0.07  0.37  0.15  1.0
  Fe  Fe2  9  0.07  0.14  0.18  1.0
  Fe  Fe3  9  0.1  0.55  0.62  1.0
  Fe  Fe4  9  0.2  0.4  0.58  1.0
  Fe  Fe5  9  0.22  0.11  0.64  1.0
  Ir  Ir6  9  0.0  0.5  0.25  1.0
  Ir  Ir7  3  0.0  0.0  0.0  1.0
  Ir  Ir8  3  0.0  0.0  0.57  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ir Ir Ir Ir Ir
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ir Ir Ir Ir Ir 0 12 o o o 0 10 o o o 0 23 o o o 1 13 o o o 1 5 o o o 1 16 o o o 2 26 o o o 2 3 o o - 3 6 o o o 3 18 o o o 3 21 o o + 3 20 o o o 3 8 o o o 3 27 o o o 3 26 o o + 3 19 o o + 4 24 o o o 4 5 o - o 5 9 o o o 5 13 o o o 5 20 o + o 5 21 o o o 5 27 o o o 5 12 o + o 5 24 o + o 6 18 o o o 6 14 o o o 7 19 o o o 7 10 o o o 7 23 o o o 8 20 o o o 8 14 o o o 9 21 o o o 9 16 o o o 10 19 o o o 10 27 o o o 10 12 o o o 10 13 + o o 10 25 + o o 10 18 + o o 10 11 + o o 11 25 o o o 12 24 o o o 13 25 o o o 14 28 o o + 14 15 o o + 15 28 o o o 16 28 o + o 16 17 o + o 17 28 o o o 18 25 o o o 19 26 o o o 20 24 o o o 21 26 o o o 22 23 - o o 22 28 o o o 23 28 + o o 
Fe24Ir5 crystallizes in the trigonal R3m space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), and one Fe(5) atom. The Fe(1)-Fe(3) bond length is 2.04 Å. The Fe(1)-Fe(4) bond length is 1.11 Å. The Fe(1)-Fe(5) bond length is 2.49 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(3), two equivalent Fe(5), and one Ir(1) atom. The Fe(2)-Fe(3) bond length is 2.09 Å. Both Fe(2)-Fe(5) bond lengths are 2.66 Å. The Fe(2)-Ir(1) bond length is 0.74 Å. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(1), and one Ir(2) atom. The Fe(3)-Ir(2) bond length is 2.42 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Fe(1) and one Ir(1) atom. The Fe(4)-Ir(1) bond length is 1.17 Å. In the fifth Fe site, Fe(5) is bonded in a 7-coordinate geometry to one Fe(6), two equivalent Fe(1), two equivalent Fe(2), one Ir(1), and one Ir(3) atom. The Fe(5)-Fe(6) bond length is 1.94 Å. The Fe(5)-Ir(1) bond length is 2.98 Å. The Fe(5)-Ir(3) bond length is 2.46 Å. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one Fe(5) and one Ir(3) atom. The Fe(6)-Ir(3) bond length is 1.95 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(5), and two equivalent Fe(4) atoms. In the second Ir site, Ir(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(3) atoms. In the third Ir site, Ir(3) is bonded in a 3-coordinate geometry to three equivalent Fe(5) and three equivalent Fe(6) atoms.