data_V5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5Fe
_chemical_formula_sum   'V5 Fe1'
_cell_volume   81.07
_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
  V  V1  1  0.57  0.57  0.3  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.3  0.57  0.57  1.0
  V  V4  1  0.3  0.3  0.3  1.0
  V  V5  1  0.57  0.3  0.57  1.0
  Fe  Fe0  1  0.72  0.72  0.72  1.0

data_V5Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   V5Fe
_chemical_formula_sum   'V15 Fe3'
_cell_volume   243.2
_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
  V  V0  9  0.18  0.09  0.52  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.7  1.0
  Fe  Fe3  3  0.0  0.0  0.28  1.0

V V V V V Fe
V V V V V Fe 0 4 o o o 0 2 o o o 0 1 + + o 0 1 + o o 0 1 o + o 0 3 o o o 0 5 o o o 0 5 o o - 1 5 - - - 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - o - 1 4 - o o 1 4 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 2 o - - 1 2 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 2 5 - o o 3 4 o o o 3 5 o o - 3 5 o - o 3 5 - o o 4 5 o o o 4 5 o - o 
V5Fe crystallizes in the trigonal R3m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), three equivalent V(3), and one Fe(1) atom. The V(1)-V(2) bond length is 3.01 Å. Both V(1)-V(1) bond lengths are 1.33 Å. There is one shorter (2.30 Å) and two longer (3.09 Å) V(1)-V(3) bond lengths. The V(1)-Fe(1) bond length is 2.34 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent V(1), four equivalent V(3), and three equivalent Fe(1) atoms. There are three shorter (2.84 Å) and one longer (3.55 Å) V(2)-V(3) bond length. All V(2)-Fe(1) bond lengths are 2.87 Å. In the third V site, V(3) is bonded in a 16-coordinate geometry to four equivalent V(2), nine equivalent V(1), and three equivalent Fe(1) atoms. All V(3)-Fe(1) bond lengths are 2.98 Å. Fe(1) is bonded in a 3-coordinate geometry to three equivalent V(1), three equivalent V(2), and three equivalent V(3) atoms.