data_V3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   3.97
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe5
_chemical_formula_sum   'V3 Fe5'
_cell_volume   88.75
_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  V5  1  0.12  0.0  0.2  1.0
  V  V6  1  0.0  0.0  0.0  1.0
  V  V7  1  0.69  0.0  0.59  1.0
  Fe  Fe0  1  0.97  0.99  1.0  1.0
  Fe  Fe1  1  0.58  0.0  0.4  1.0
  Fe  Fe2  1  0.85  0.99  0.8  1.0
  Fe  Fe3  1  0.39  0.99  0.6  1.0
  Fe  Fe4  1  0.42  0.99  0.19  1.0

data_V3Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.66
_cell_length_c   4.87
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe5
_chemical_formula_sum   'V3 Fe5'
_cell_volume   88.75
_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  0.0  1.0
  V  V1  1  0.0  0.31  0.41  1.0
  V  V2  1  0.0  0.88  0.8  1.0
  Fe  Fe3  1  0.0  0.42  0.6  1.0
  Fe  Fe4  1  0.01  0.03  0.0  1.0
  Fe  Fe5  1  0.01  0.15  0.2  1.0
  Fe  Fe6  1  0.01  0.58  0.81  1.0
  Fe  Fe7  1  0.01  0.61  0.4  1.0

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