data_Sc2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeIr
_chemical_formula_sum   'Sc2 Fe1 Ir1'
_cell_volume   64.04
_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
  Sc  Sc2  1  0.58  0.58  0.85  1.0
  Sc  Sc3  1  0.58  0.58  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.19  1.0

data_Sc2FeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2FeIr
_chemical_formula_sum   'Sc4 Fe2 Ir2'
_cell_volume   128.08
_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
  Sc  Sc0  2  0.08  0.5  0.53  1.0
  Sc  Sc1  2  0.08  0.5  0.85  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.19  1.0

Sc Sc Fe Ir
Sc Sc Fe Ir 0 2 o + + 0 2 + o + 0 2 + + + 0 1 o o o 2 3 o o o 
Sc2FeIr crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Sc(2) and four equivalent Fe(1) atoms. The Sc(1)-Sc(2) bond length is 2.01 Å. There are a spread of Sc(1)-Fe(1) bond distances ranging from 2.10-2.79 Å. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to one Sc(1), four equivalent Sc(2), and four equivalent Ir(1) atoms. All Sc(2)-Sc(2) bond lengths are 3.17 Å. There are a spread of Sc(2)-Ir(1) bond distances ranging from 2.87-3.41 Å. Fe(1) is bonded in a 1-coordinate geometry to four equivalent Sc(1) and one Ir(1) atom. The Fe(1)-Ir(1) bond length is 1.21 Å. Ir(1) is bonded in a single-bond geometry to four equivalent Sc(2) and one Fe(1) atom.