data_Sc2FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeNi
_chemical_formula_sum   'Sc2 Fe1 Ni1'
_cell_volume   67.82
_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  0.74  1.0
  Sc  Sc3  1  0.53  0.53  0.31  1.0
  Fe  Fe0  1  0.0  0.0  0.98  1.0
  Ni  Ni1  1  0.53  0.53  0.07  1.0

data_Sc2FeNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2FeNi
_chemical_formula_sum   'Sc4 Fe2 Ni2'
_cell_volume   135.64
_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  0.74  1.0
  Sc  Sc1  2  0.03  0.5  0.31  1.0
  Fe  Fe2  2  0.0  0.0  0.98  1.0
  Ni  Ni3  2  0.03  0.5  0.07  1.0

Sc Sc Fe Ni
Sc Sc Fe Ni 0 2 o o o 1 3 o o o 2 3 - - + 
FeScScNi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two FeSc clusters and two ScNi clusters. In each FeSc cluster, Sc(1) is bonded in a single-bond geometry to one Fe(1) atom. The Sc(1)-Fe(1) bond length is 1.71 Å. Fe(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. In each ScNi cluster, Sc(2) is bonded in a single-bond geometry to one Ni(1) atom. The Sc(2)-Ni(1) bond length is 1.74 Å. Ni(1) is bonded in a distorted single-bond geometry to one Sc(2) atom.