data_ScTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiIr2
_chemical_formula_sum   'Sc1 Ti1 Ir2'
_cell_volume   64.25
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.45  1.0
  Ir  Ir0  1  0.53  0.53  0.04  1.0
  Ir  Ir1  1  0.53  0.53  0.86  1.0

data_ScTiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiIr2
_chemical_formula_sum   'Sc2 Ti2 Ir4'
_cell_volume   128.5
_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  0.0  0.0  0.45  1.0
  Ir  Ir2  2  0.03  0.5  0.04  1.0
  Ir  Ir3  2  0.03  0.5  0.86  1.0

Sc Ti Ir Ir
ScTiIr2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ir(1), and four equivalent Ir(2) atoms. The Sc(1)-Ti(1) bond length is 3.08 Å. There are a spread of Sc(1)-Ir(1) bond distances ranging from 2.06-2.29 Å. There are a spread of Sc(1)-Ir(2) bond distances ranging from 2.27-2.48 Å. Ti(1) is bonded in a 13-coordinate geometry to one Sc(1), four equivalent Ti(1), four equivalent Ir(1), and four equivalent Ir(2) atoms. All Ti(1)-Ti(1) bond lengths are 3.05 Å. There are a spread of Ti(1)-Ir(1) bond distances ranging from 3.49-3.63 Å. There are a spread of Ti(1)-Ir(2) bond distances ranging from 3.49-3.63 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Sc(1), four equivalent Ti(1), and one Ir(2) atom to form a mixture of distorted edge and face-sharing IrSc4Ti4Ir square pyramids. The Ir(1)-Ir(2) bond length is 1.24 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to four equivalent Sc(1), four equivalent Ti(1), and one Ir(1) atom.