data_V3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.46
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   60.0
_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  0.34  0.64  0.15  1.0
  V  V3  1  0.09  0.36  0.05  1.0
  V  V4  1  0.57  0.36  0.15  1.0
  V  V5  1  0.86  0.64  0.05  1.0
  V  V6  1  0.11  0.36  0.15  1.0
  V  V7  1  0.32  0.64  0.05  1.0
  Fe  Fe0  1  0.34  0.07  0.15  1.0
  Fe  Fe1  1  0.09  0.93  0.05  1.0

data_V3Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.46
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   73.22
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   2
_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'
  2  '-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  2  0.05  0.14  0.64  1.0
  V  V1  2  0.05  0.37  0.36  1.0
  V  V2  2  0.05  0.6  0.64  1.0
  Fe  Fe3  2  0.05  0.37  0.93  1.0

V V V V V V Fe Fe