data_V3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   5.76
_cell_length_c   4.46
_cell_angle_alpha   75.04
_cell_angle_beta   61.87
_cell_angle_gamma   43.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe
_chemical_formula_sum   'V6 Fe2'
_cell_volume   96.46
_cell_formula_units_Z   2
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  0.29  0.82  0.15  1.0
  V  V3  1  0.86  0.46  0.72  1.0
  V  V4  1  0.57  0.64  0.01  1.0
  V  V5  1  0.29  0.82  0.0  1.0
  V  V6  1  0.57  0.64  0.29  1.0
  V  V7  1  0.29  0.82  0.57  1.0
  Fe  Fe0  1  0.57  0.64  0.86  1.0
  Fe  Fe1  1  0.57  0.64  0.43  1.0

data_V3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.76
_cell_angle_alpha   104.96
_cell_angle_beta   104.96
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe
_chemical_formula_sum   'V6 Fe2'
_cell_volume   96.46
_cell_formula_units_Z   2
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  0.71  0.89  1.0
  V  V1  1  0.01  0.43  0.79  1.0
  V  V2  1  0.15  0.71  0.89  1.0
  V  V3  1  0.29  0.43  0.79  1.0
  V  V4  1  0.57  0.71  0.89  1.0
  V  V5  1  0.72  0.14  0.68  1.0
  Fe  Fe6  1  0.43  0.43  0.79  1.0
  Fe  Fe7  1  0.86  0.43  0.79  1.0

V V V V V V Fe Fe
V V V V V V Fe Fe 0 3 o o o 1 2 o o + 1 6 o o o 2 6 o o - 4 7 o o o 4 5 o o o 5 7 o o o 