data_V2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   3.04
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeB
_chemical_formula_sum   'V2 Fe1 B1'
_cell_volume   42.9
_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  0.1  1.0
  V  V3  1  0.37  0.52  0.46  1.0
  Fe  Fe1  1  0.37  0.52  0.65  1.0
  B  B0  1  0.0  0.0  0.64  1.0

data_V2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   3.04
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeB
_chemical_formula_sum   'V2 Fe1 B1'
_cell_volume   42.9
_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  V0  1  0.0  0.0  0.1  1.0
  V  V1  1  0.37  0.52  0.46  1.0
  Fe  Fe2  1  0.37  0.52  0.65  1.0
  B  B3  1  0.0  0.0  0.64  1.0

V V Fe B
V V Fe B 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 0 2 o - - 0 2 o o - 0 3 o o - 0 3 o o o 1 2 o o o 1 3 o + o 1 3 o o o 2 3 + + o 2 3 o + o 2 3 o o o 
V2FeB crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to two equivalent B(1) atoms. There is one shorter (2.38 Å) and one longer (2.76 Å) V(1)-B(1) bond length. In the second V site, V(2) is bonded in a single-bond geometry to one Fe(1) and four equivalent B(1) atoms. The V(2)-Fe(1) bond length is 1.01 Å. There are a spread of V(2)-B(1) bond distances ranging from 2.01-2.51 Å. Fe(1) is bonded in a distorted single-bond geometry to one V(2) and four equivalent B(1) atoms. There are a spread of Fe(1)-B(1) bond distances ranging from 1.78-2.34 Å. B(1) is bonded in a 10-coordinate geometry to two equivalent V(1), four equivalent V(2), and four equivalent Fe(1) atoms.