data_Sc2VFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   145.32
_cell_angle_beta   130.28
_cell_angle_gamma   62.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VFe
_chemical_formula_sum   'Sc2 V1 Fe1'
_cell_volume   66.57
_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  0.26  0.95  1.0
  Sc  Sc2  1  0.6  0.0  0.66  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.6  1.0

data_Sc2VFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.52
_cell_length_c   5.37
_cell_angle_alpha   114.86
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VFe
_chemical_formula_sum   'Sc2 V1 Fe1'
_cell_volume   66.57
_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  Sc0  1  0.0  0.66  0.06  1.0
  Sc  Sc1  1  0.74  0.69  0.69  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.6  0.6  1.0

Sc Sc V Fe
Sc2VFe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sc2VFe cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one V(1) and one Fe(1) atom. The Sc(1)-V(1) bond length is 1.63 Å. The Sc(1)-Fe(1) bond length is 1.06 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one V(1) atom. The Sc(2)-V(1) bond length is 1.70 Å. V(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(2) atom. Fe(1) is bonded in a distorted single-bond geometry to one Sc(1) atom.