data_Sc2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   21.27
_cell_angle_beta   21.27
_cell_angle_gamma   21.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlFe
_chemical_formula_sum   'Sc2 Tl1 Fe1'
_cell_volume   81.36
_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  0.95  1.0
  Sc  Sc2  1  0.0  0.0  0.15  1.0
  Tl  Tl3  1  0.0  0.0  0.05  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Sc2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   3.29
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TlFe
_chemical_formula_sum   'Sc4 Tl2 Fe2'
_cell_volume   162.73
_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  0.05  1.0
  Sc  Sc1  2  0.0  0.0  0.85  1.0
  Tl  Tl2  2  0.0  0.0  0.95  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Sc Sc Tl Fe
Sc2FeTl is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc2FeTl clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Fe(1) atom. The Sc(1)-Fe(1) bond length is 0.46 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Tl(1) atom. The Sc(2)-Tl(1) bond length is 0.89 Å. Fe(1) is bonded in a linear geometry to one Sc(1) and one Tl(1) atom. The Fe(1)-Tl(1) bond length is 0.44 Å. Tl(1) is bonded in a linear geometry to one Sc(2) and one Fe(1) atom.