data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   4.24
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2
_chemical_formula_sum   'Nb4 Fe8'
_cell_volume   159.91
_cell_formula_units_Z   4
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
  Nb  Nb8  1  0.42  0.06  0.45  1.0
  Nb  Nb9  1  0.14  0.18  0.71  1.0
  Nb  Nb10  1  0.9  0.06  0.77  1.0
  Nb  Nb11  1  0.62  0.18  0.03  1.0
  Fe  Fe0  1  0.08  0.06  0.91  1.0
  Fe  Fe1  1  0.43  0.18  0.65  1.0
  Fe  Fe2  1  0.6  0.06  0.83  1.0
  Fe  Fe3  1  0.95  0.18  0.57  1.0
  Fe  Fe4  1  0.91  0.06  0.23  1.0
  Fe  Fe5  1  0.61  0.18  0.49  1.0
  Fe  Fe6  1  0.42  0.06  0.99  1.0
  Fe  Fe7  1  0.13  0.18  0.25  1.0

data_NbFe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.24
_cell_length_b   5.04
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbFe2
_chemical_formula_sum   'Nb4 Fe8'
_cell_volume   159.91
_cell_formula_units_Z   4
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
  Nb  Nb0  2  0.44  0.38  0.03  1.0
  Nb  Nb1  2  0.44  0.9  0.71  1.0
  Fe  Fe2  2  0.44  0.08  0.09  1.0
  Fe  Fe3  2  0.44  0.39  0.49  1.0
  Fe  Fe4  2  0.44  0.57  0.17  1.0
  Fe  Fe5  2  0.44  0.91  0.25  1.0

Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe