data_Sc2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2IrCl
_chemical_formula_sum   'Sc2 Ir1 Cl1'
_cell_volume   75.89
_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  0.56  0.56  0.57  1.0
  Sc  Sc3  1  0.56  0.56  0.2  1.0
  Ir  Ir1  1  0.0  0.0  0.88  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sc2IrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2IrCl
_chemical_formula_sum   'Sc4 Ir2 Cl2'
_cell_volume   151.77
_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  0.06  0.5  0.2  1.0
  Sc  Sc1  2  0.06  0.5  0.57  1.0
  Ir  Ir2  2  0.0  0.0  0.88  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Sc Sc Ir Cl
Sc2IrCl crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 9-coordinate geometry to one Sc(2), four equivalent Sc(1), and four equivalent Ir(1) atoms. The Sc(1)-Sc(2) bond length is 2.86 Å. All Sc(1)-Sc(1) bond lengths are 3.13 Å. There are a spread of Sc(1)-Ir(1) bond distances ranging from 3.12-3.49 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Sc(1) and four equivalent Cl(1) atoms. There are a spread of Sc(2)-Cl(1) bond distances ranging from 2.48-2.93 Å. Ir(1) is bonded in a single-bond geometry to four equivalent Sc(1) and one Cl(1) atom. The Ir(1)-Cl(1) bond length is 0.91 Å. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Sc(2) and one Ir(1) atom.