data_Sc2FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FePt
_chemical_formula_sum   'Sc2 Fe1 Pt1'
_cell_volume   71.28
_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  0.76  1.0
  Sc  Sc3  1  0.48  0.48  0.55  1.0
  Fe  Fe0  1  0.0  0.0  0.18  1.0
  Pt  Pt1  1  0.48  0.48  0.89  1.0

data_Sc2FePt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2FePt
_chemical_formula_sum   'Sc4 Fe2 Pt2'
_cell_volume   142.57
_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  0.76  1.0
  Sc  Sc1  2  0.48  0.0  0.55  1.0
  Fe  Fe2  2  0.0  0.0  0.18  1.0
  Pt  Pt3  2  0.48  0.0  0.89  1.0

Sc Sc Fe Pt
Sc2FePt crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to four equivalent Sc(2), one Fe(1), and four equivalent Pt(1) atoms. There are a spread of Sc(1)-Sc(2) bond distances ranging from 2.62-2.76 Å. The Sc(1)-Fe(1) bond length is 3.44 Å. There are a spread of Sc(1)-Pt(1) bond distances ranging from 2.26-2.42 Å. In the second Sc site, Sc(2) is bonded in a 13-coordinate geometry to four equivalent Sc(1), four equivalent Sc(2), four equivalent Fe(1), and one Pt(1) atom. All Sc(2)-Sc(2) bond lengths are 2.96 Å. There are a spread of Sc(2)-Fe(1) bond distances ranging from 3.62-3.73 Å. The Sc(2)-Pt(1) bond length is 2.74 Å. Fe(1) is bonded in a 13-coordinate geometry to one Sc(1), four equivalent Sc(2), four equivalent Fe(1), and four equivalent Pt(1) atoms. All Fe(1)-Fe(1) bond lengths are 2.96 Å. There are a spread of Fe(1)-Pt(1) bond distances ranging from 3.11-3.23 Å. Pt(1) is bonded in a 4-coordinate geometry to one Sc(2), four equivalent Sc(1), and four equivalent Fe(1) atoms.