data_Nb2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb4 Fe2'
_cell_volume   94.53
_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
  Nb  Nb2  1  0.58  1.0  0.37  1.0
  Nb  Nb3  1  0.58  0.0  0.12  1.0
  Nb  Nb4  1  0.58  0.25  0.37  1.0
  Nb  Nb5  1  0.58  0.75  0.12  1.0
  Fe  Fe0  1  0.58  0.45  0.37  1.0
  Fe  Fe1  1  0.58  0.55  0.12  1.0

data_Nb2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.17
_cell_length_b   4.49
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   103.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb4 Fe2'
_cell_volume   94.53
_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
  Nb  Nb0  2  0.0  0.62  0.0  1.0
  Nb  Nb1  2  0.25  0.38  0.25  1.0
  Fe  Fe2  2  0.45  0.38  0.45  1.0

Nb Nb Nb Nb Fe Fe
Nb Nb Nb Nb Fe Fe 0 1 o + o 2 4 o o o 3 5 o o o 4 5 o o o 