data_ScV4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV4Fe
_chemical_formula_sum   'Sc1 V4 Fe1'
_cell_volume   86.89
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.4  0.4  0.63  1.0
  V  V3  1  0.4  0.63  0.4  1.0
  V  V4  1  0.63  0.4  0.4  1.0
  V  V5  1  0.63  0.63  0.63  1.0
  Fe  Fe0  1  0.27  0.27  0.27  1.0

data_ScV4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScV4Fe
_chemical_formula_sum   'Sc3 V12 Fe3'
_cell_volume   260.67
_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
  V  V1  9  0.08  0.16  0.52  1.0
  V  V2  3  0.0  0.0  0.37  1.0
  Fe  Fe3  3  0.0  0.0  0.73  1.0

Sc V V V V Fe
Sc V V V V Fe 0 3 - - o 0 3 - o - 0 3 - o o 0 2 - - o 0 2 o - - 0 2 o - o 0 4 - - o 0 4 - o - 0 4 o - - 0 1 - o - 0 1 o - - 0 1 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
ScV4Fe crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent V(2), and three equivalent Fe(1) atoms. All Sc(1)-V(1) bond lengths are 2.79 Å. All Sc(1)-V(2) bond lengths are 2.90 Å. All Sc(1)-Fe(1) bond lengths are 2.96 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Sc(1), one V(2), two equivalent V(1), and two equivalent Fe(1) atoms. The V(1)-V(2) bond length is 2.04 Å. Both V(1)-V(1) bond lengths are 1.18 Å. There is one shorter (2.56 Å) and one longer (2.71 Å) V(1)-Fe(1) bond length. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent V(1), and three equivalent Fe(1) atoms. All V(2)-Fe(1) bond lengths are 2.89 Å. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent V(2), and six equivalent V(1) atoms.