data_ScTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Ir
_chemical_formula_sum   'Sc1 Ti2 Ir1'
_cell_volume   70.1
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.58  0.58  0.01  1.0
  Ti  Ti3  1  0.58  0.58  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.52  1.0

data_ScTi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Ir
_chemical_formula_sum   'Sc2 Ti4 Ir2'
_cell_volume   140.2
_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  0.0  1.0
  Ti  Ti1  2  0.08  0.5  0.01  1.0
  Ti  Ti2  2  0.08  0.5  0.03  1.0
  Ir  Ir3  2  0.0  0.0  0.52  1.0

Sc Ti Ti Ir
ScTi2Ir crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), four equivalent Ti(2), and two equivalent Ir(1) atoms. There are a spread of Sc(1)-Ti(1) bond distances ranging from 1.88-2.58 Å. There are a spread of Sc(1)-Ti(2) bond distances ranging from 1.89-2.59 Å. There is one shorter (3.40 Å) and one longer (3.63 Å) Sc(1)-Ir(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to four equivalent Sc(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 0.13 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to four equivalent Sc(1) and one Ti(1) atom. Ir(1) is bonded to two equivalent Sc(1) and four equivalent Ir(1) atoms to form a mixture of corner and edge-sharing IrSc2Ir4 octahedra. The corner-sharing octahedra are not tilted. All Ir(1)-Ir(1) bond lengths are 3.16 Å.