data_ScAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlIr2
_chemical_formula_sum   'Sc1 Al1 Ir2'
_cell_volume   61.21
_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  Sc3  1  0.0  0.0  0.12  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.57  0.57  0.46  1.0
  Ir  Ir2  1  0.57  0.57  0.77  1.0

data_ScAlIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAlIr2
_chemical_formula_sum   'Sc2 Al2 Ir4'
_cell_volume   122.41
_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  0.0  0.0  0.12  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.07  0.5  0.46  1.0
  Ir  Ir3  2  0.07  0.5  0.77  1.0

Sc Al Ir Ir
ScIr2Al crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a single-bond geometry to four equivalent Ir(1) and one Al(1) atom. There are a spread of Sc(1)-Ir(1) bond distances ranging from 2.87-3.29 Å. The Sc(1)-Al(1) bond length is 0.72 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1), one Ir(2), and four equivalent Ir(1) atoms. The Ir(1)-Ir(2) bond length is 1.98 Å. All Ir(1)-Ir(1) bond lengths are 3.13 Å. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Ir(1) and four equivalent Al(1) atoms. There are a spread of Ir(2)-Al(1) bond distances ranging from 2.38-2.88 Å. Al(1) is bonded in a distorted single-bond geometry to one Sc(1) and four equivalent Ir(2) atoms.