data_Nb5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   7.22
_cell_angle_alpha   101.86
_cell_angle_beta   101.86
_cell_angle_gamma   26.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Fe
_chemical_formula_sum   'Nb5 Fe1'
_cell_volume   104.19
_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
  Nb  Nb1  1  0.86  0.0  0.15  1.0
  Nb  Nb2  1  0.66  0.0  0.65  1.0
  Nb  Nb3  1  0.03  0.0  0.02  1.0
  Nb  Nb4  1  0.75  0.0  0.48  1.0
  Nb  Nb5  1  0.7  0.0  0.8  1.0
  Fe  Fe0  1  0.6  0.0  0.94  1.0

data_Nb5Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   5.75
_cell_length_c   7.22
_cell_angle_alpha   101.86
_cell_angle_beta   90.0
_cell_angle_gamma   103.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Fe
_chemical_formula_sum   'Nb5 Fe1'
_cell_volume   104.19
_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
  Nb  Nb0  1  0.0  0.14  0.85  1.0
  Nb  Nb1  1  0.0  0.25  0.52  1.0
  Nb  Nb2  1  0.0  0.3  0.2  1.0
  Nb  Nb3  1  0.0  0.34  0.35  1.0
  Nb  Nb4  1  0.0  0.97  0.98  1.0
  Fe  Fe5  1  0.0  0.4  0.06  1.0

Nb Nb Nb Nb Nb Fe