data_FeSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSb2Ir
_chemical_formula_sum   'Fe1 Sb2 Ir1'
_cell_volume   68.57
_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  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.57  0.57  0.32  1.0
  Sb  Sb3  1  0.57  0.57  0.64  1.0
  Ir  Ir1  1  0.0  0.0  0.48  1.0

data_FeSb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSb2Ir
_chemical_formula_sum   'Fe2 Sb4 Ir2'
_cell_volume   137.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.07  0.5  0.32  1.0
  Sb  Sb2  2  0.07  0.5  0.64  1.0
  Ir  Ir3  2  0.0  0.0  0.48  1.0

Fe Sb Sb Ir
Fe Sb Sb Ir 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
FeIrSb2 crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a 13-coordinate geometry to four equivalent Fe(1), one Ir(1), four equivalent Sb(1), and four equivalent Sb(2) atoms. All Fe(1)-Fe(1) bond lengths are 3.14 Å. The Fe(1)-Ir(1) bond length is 3.36 Å. There are a spread of Fe(1)-Sb(1) bond distances ranging from 2.94-3.37 Å. There are a spread of Fe(1)-Sb(2) bond distances ranging from 3.13-3.54 Å. Ir(1) is bonded in a 8-coordinate geometry to one Fe(1), four equivalent Sb(1), and four equivalent Sb(2) atoms. There are a spread of Ir(1)-Sb(1) bond distances ranging from 2.22-2.76 Å. There are a spread of Ir(1)-Sb(2) bond distances ranging from 2.22-2.76 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), four equivalent Ir(1), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 2.26 Å. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Fe(1), four equivalent Ir(1), and one Sb(1) atom.