data_Sc3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Fe
_chemical_formula_sum   'Sc3 Fe1'
_cell_volume   72.97
_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  Sc1  1  0.66  0.66  0.66  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.98  0.98  0.98  1.0
  Fe  Fe0  1  0.32  0.32  0.32  1.0

data_Sc3Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc3Fe
_chemical_formula_sum   'Sc9 Fe3'
_cell_volume   218.92
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.02  1.0
  Sc  Sc2  3  0.0  0.0  0.34  1.0
  Fe  Fe3  3  0.0  0.0  0.68  1.0

Sc Sc Sc Fe
Sc Sc Sc Fe 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o - 1 3 o - o 1 3 - o o 2 3 + + o 2 3 + o + 2 3 o + + 
Sc3Fe crystallizes in the trigonal R3m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. All Sc(1)-Fe(1) bond lengths are 2.71 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(3) and four equivalent Fe(1) atoms. The Sc(2)-Sc(3) bond length is 0.29 Å. There are three shorter (2.71 Å) and one longer (3.64 Å) Sc(2)-Fe(1) bond length. In the third Sc site, Sc(3) is bonded in a single-bond geometry to one Sc(2) and three equivalent Fe(1) atoms. All Sc(3)-Fe(1) bond lengths are 2.71 Å. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Sc(1), three equivalent Sc(3), and four equivalent Sc(2) atoms.