data_ScTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlIr2
_chemical_formula_sum   'Sc1 Tl1 Ir2'
_cell_volume   70.38
_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
  Tl  Tl3  1  0.0  0.0  0.18  1.0
  Ir  Ir0  1  0.66  0.66  0.85  1.0
  Ir  Ir1  1  0.66  0.66  0.51  1.0

data_ScTlIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTlIr2
_chemical_formula_sum   'Sc2 Tl2 Ir4'
_cell_volume   140.75
_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
  Tl  Tl1  2  0.0  0.0  0.18  1.0
  Ir  Ir2  2  0.16  0.5  0.51  1.0
  Ir  Ir3  2  0.16  0.5  0.85  1.0

Sc Tl Ir Ir
ScIr2Tl crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted bent 120 degrees geometry to one Ir(1) and one Tl(1) atom. The Sc(1)-Ir(1) bond length is 1.85 Å. The Sc(1)-Tl(1) bond length is 1.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 2.18 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to one Ir(1) and three equivalent Tl(1) atoms. There is one shorter (2.62 Å) and two longer (3.24 Å) Ir(2)-Tl(1) bond lengths. Tl(1) is bonded in a distorted single-bond geometry to one Sc(1) and three equivalent Ir(2) atoms.