data_Sc2TaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   134.52
_cell_angle_beta   134.52
_cell_angle_gamma   66.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaFe2
_chemical_formula_sum   'Sc2 Ta1 Fe2'
_cell_volume   81.98
_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  0.8  1.0
  Sc  Sc3  1  0.0  0.0  0.36  1.0
  Ta  Ta4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.11  0.29  1.0
  Fe  Fe1  1  0.11  0.0  0.29  1.0

data_Sc2TaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   123.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TaFe2
_chemical_formula_sum   'Sc4 Ta2 Fe4'
_cell_volume   163.97
_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  0.36  1.0
  Sc  Sc1  2  0.0  0.0  0.8  1.0
  Ta  Ta2  2  0.0  0.0  0.0  1.0
  Fe  Fe3  4  0.44  0.44  0.18  1.0

Sc Sc Ta Fe Fe
Sc Sc Ta Fe Fe 0 2 o o + 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Sc2TaFe2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc2TaFe2 clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Ta(1) atom. The Sc(1)-Ta(1) bond length is 1.09 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1) atoms. Both Sc(2)-Fe(1) bond lengths are 0.95 Å. Ta(1) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Fe(1) atoms. Both Ta(1)-Fe(1) bond lengths are 1.24 Å. Fe(1) is bonded in a 3-coordinate geometry to one Sc(2), one Ta(1), and one Fe(1) atom. The Fe(1)-Fe(1) bond length is 0.69 Å.