data_Sc2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   120.84
_cell_angle_beta   120.84
_cell_angle_gamma   88.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlFe
_chemical_formula_sum   'Sc2 Tl1 Fe1'
_cell_volume   76.66
_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  0.36  0.0  0.71  1.0
  Sc  Sc2  1  0.0  0.36  0.71  1.0
  Tl  Tl3  1  0.0  0.0  0.43  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   6.69
_cell_length_b   6.69
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   134.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TlFe
_chemical_formula_sum   'Sc4 Tl2 Fe2'
_cell_volume   153.33
_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  4  0.32  0.32  0.35  1.0
  Tl  Tl1  2  0.0  0.0  0.43  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

Sc Sc Tl Fe
Sc Sc Tl Fe 0 2 o o o 0 3 + o + 0 3 o o + 1 2 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 o o o 
Sc2FeTl crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted single-bond geometry to two equivalent Fe(1) and one Tl(1) atom. There is one shorter (2.62 Å) and one longer (2.71 Å) Sc(1)-Fe(1) bond length. The Sc(1)-Tl(1) bond length is 1.57 Å. Fe(1) is bonded in a 5-coordinate geometry to four equivalent Sc(1) and one Tl(1) atom. The Fe(1)-Tl(1) bond length is 2.06 Å. Tl(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc(1) and one Fe(1) atom.