data_Sc2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbFe
_chemical_formula_sum   'Sc2 Nb1 Fe1'
_cell_volume   71.9
_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  0.54  0.54  0.03  1.0
  Sc  Sc3  1  0.54  0.54  0.52  1.0
  Nb  Nb1  1  0.0  0.0  0.78  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Sc2NbFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2NbFe
_chemical_formula_sum   'Sc4 Nb2 Fe2'
_cell_volume   143.79
_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  0.04  0.5  0.03  1.0
  Sc  Sc1  2  0.04  0.5  0.52  1.0
  Nb  Nb2  2  0.0  0.0  0.78  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Sc Sc Nb Fe
Sc Sc Nb Fe 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 o o + 
Sc2NbFe crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted square co-planar geometry to one Sc(2) and four equivalent Fe(1) atoms. The Sc(1)-Sc(2) bond length is 3.72 Å. There are a spread of Sc(1)-Fe(1) bond distances ranging from 2.01-2.38 Å. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to one Sc(1), four equivalent Sc(2), and four equivalent Nb(1) atoms. All Sc(2)-Sc(2) bond lengths are 3.08 Å. There are a spread of Sc(2)-Nb(1) bond distances ranging from 2.77-3.05 Å. Nb(1) is bonded in a single-bond geometry to four equivalent Sc(2) and one Fe(1) atom. The Nb(1)-Fe(1) bond length is 1.67 Å. Fe(1) is bonded to four equivalent Sc(1) and one Nb(1) atom to form a mixture of distorted edge and corner-sharing FeSc4Nb square pyramids.