data_V2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   16.84
_cell_angle_beta   16.84
_cell_angle_gamma   16.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrFe
_chemical_formula_sum   'V2 Cr1 Fe1'
_cell_volume   49.15
_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  V2  1  0.0  0.0  0.77  1.0
  V  V3  1  0.0  0.0  0.48  1.0
  Cr  Cr0  1  0.0  0.0  0.1  1.0
  Fe  Fe1  1  0.0  0.0  0.39  1.0

data_V2CrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   2.56
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   99.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2CrFe
_chemical_formula_sum   'V4 Cr2 Fe2'
_cell_volume   98.31
_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  0.23  1.0
  V  V1  2  0.0  0.0  0.52  1.0
  Cr  Cr2  2  0.0  0.0  0.9  1.0
  Fe  Fe3  2  0.0  0.0  0.61  1.0

V V Cr Fe
V V Cr Fe 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 2 o o + 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
V2CrFe crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one V(2), six equivalent V(1), and one Cr(1) atom to form VV7Cr hexagonal bipyramids that share corners with six equivalent V(1)V7Cr hexagonal bipyramids, edges with six equivalent Cr(1)VCr6Fe hexagonal bipyramids, and edges with twelve equivalent V(1)V7Cr hexagonal bipyramids. The V(1)-V(2) bond length is 2.50 Å. All V(1)-V(1) bond lengths are 2.56 Å. The V(1)-Cr(1) bond length is 2.94 Å. In the second V site, V(2) is bonded in a single-bond geometry to one V(1) and one Fe(1) atom. The V(2)-Fe(1) bond length is 0.76 Å. Cr(1) is bonded to one V(1), six equivalent Cr(1), and one Fe(1) atom to form distorted CrVCr6Fe hexagonal bipyramids that share corners with six equivalent Cr(1)VCr6Fe hexagonal bipyramids, edges with six equivalent V(1)V7Cr hexagonal bipyramids, and edges with twelve equivalent Cr(1)VCr6Fe hexagonal bipyramids. All Cr(1)-Cr(1) bond lengths are 2.56 Å. The Cr(1)-Fe(1) bond length is 2.56 Å. Fe(1) is bonded in a single-bond geometry to one V(2) and one Cr(1) atom.