data_ScFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeNi2
_chemical_formula_sum   'Sc1 Fe1 Ni2'
_cell_volume   54.99
_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  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.98  1.0
  Ni  Ni1  1  0.52  0.52  0.25  1.0
  Ni  Ni2  1  0.52  0.52  0.72  1.0

data_ScFeNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScFeNi2
_chemical_formula_sum   'Sc2 Fe2 Ni4'
_cell_volume   109.98
_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  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.98  1.0
  Ni  Ni2  2  0.02  0.5  0.25  1.0
  Ni  Ni3  2  0.02  0.5  0.72  1.0

Sc Fe Ni Ni
Sc Fe Ni Ni 0 1 o o - 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 0 3 o o - 0 3 o - - 0 3 - o - 0 3 - - - 1 2 o o + 1 2 o - + 1 2 - o + 1 2 - - + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 2 + o o 2 2 o + o 2 3 o o o 2 3 o o - 3 3 + o o 3 3 o + o 
ScFeNi2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a single-bond geometry to one Fe(1) and four equivalent Ni(1) atoms. The Sc(1)-Fe(1) bond length is 0.10 Å. There are a spread of Sc(1)-Ni(1) bond distances ranging from 2.56-2.69 Å. Fe(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Ni(2) atoms. There are a spread of Fe(1)-Ni(2) bond distances ranging from 2.62-2.74 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to four equivalent Sc(1) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.76 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Ni(1) atom.