data_YScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScFe2
_chemical_formula_sum   'Y1 Sc1 Fe2'
_cell_volume   77.0
_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
  Y  Y3  1  0.6  0.6  0.09  1.0
  Sc  Sc2  1  0.0  0.0  0.21  1.0
  Fe  Fe0  1  0.0  0.0  0.45  1.0
  Fe  Fe1  1  0.6  0.6  0.58  1.0

data_YScFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YScFe2
_chemical_formula_sum   'Y2 Sc2 Fe4'
_cell_volume   153.99
_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
  Y  Y0  2  0.1  0.5  0.09  1.0
  Sc  Sc1  2  0.0  0.0  0.21  1.0
  Fe  Fe2  2  0.0  0.0  0.45  1.0
  Fe  Fe3  2  0.1  0.5  0.58  1.0

Y Sc Fe Fe
YScFe2 crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 5-coordinate geometry to four equivalent Sc(1) and one Fe(2) atom. There are a spread of Y(1)-Sc(1) bond distances ranging from 2.05-2.85 Å. The Y(1)-Fe(2) bond length is 3.83 Å. Sc(1) is bonded in a 1-coordinate geometry to four equivalent Y(1) and one Fe(1) atom. The Sc(1)-Fe(1) bond length is 1.79 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Sc(1) and four equivalent Fe(2) atoms. There are a spread of Fe(1)-Fe(2) bond distances ranging from 2.08-2.87 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Y(1) and four equivalent Fe(1) atoms.