data_VFe2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   16.86
_cell_angle_beta   16.86
_cell_angle_gamma   16.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2Co
_chemical_formula_sum   'V1 Fe2 Co1'
_cell_volume   45.6
_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  V3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.23  1.0
  Fe  Fe2  1  0.0  0.0  0.01  1.0
  Co  Co0  1  0.0  0.0  0.62  1.0

data_VFe2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   2.5
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   99.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VFe2Co
_chemical_formula_sum   'V2 Fe4 Co2'
_cell_volume   91.2
_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
  V  V0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.77  1.0
  Fe  Fe2  2  0.0  0.0  0.99  1.0
  Co  Co3  2  0.0  0.0  0.38  1.0

V Fe Fe Co
V Fe Fe Co 0 2 o o o 0 1 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
VFe2Co crystallizes in the monoclinic Cm space group. V(1) is bonded in a single-bond geometry to one Fe(2) and one Co(1) atom. The V(1)-Fe(2) bond length is 0.07 Å. The V(1)-Co(1) bond length is 3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(2) and one Co(1) atom. The Fe(1)-Fe(2) bond length is 1.86 Å. The Fe(1)-Co(1) bond length is 3.34 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one V(1) and one Fe(1) atom. Co(1) is bonded to one V(1), one Fe(1), and six equivalent Co(1) atoms to form a mixture of edge and corner-sharing CoVFeCo6 hexagonal bipyramids. All Co(1)-Co(1) bond lengths are 2.50 Å.