data_Nb2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   17.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb16 Fe8'
_cell_volume   413.23
_cell_formula_units_Z   8
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  0.64  0.52  0.12  1.0
  Nb  Nb9  1  0.0  0.04  0.03  1.0
  Nb  Nb10  1  0.0  0.04  0.7  1.0
  Nb  Nb11  1  0.64  0.52  0.45  1.0
  Nb  Nb12  1  0.68  0.28  0.0  1.0
  Nb  Nb13  1  0.32  0.28  0.0  1.0
  Nb  Nb14  1  0.64  0.0  0.0  1.0
  Nb  Nb15  1  0.68  0.28  0.58  1.0
  Nb  Nb16  1  0.32  0.28  0.58  1.0
  Nb  Nb17  1  0.64  0.0  0.58  1.0
  Nb  Nb18  1  0.28  0.74  0.29  1.0
  Nb  Nb19  1  0.99  0.74  0.29  1.0
  Nb  Nb20  1  0.64  0.08  0.29  1.0
  Nb  Nb21  1  0.35  0.83  0.87  1.0
  Nb  Nb22  1  0.65  0.83  0.87  1.0
  Nb  Nb23  1  0.0  0.48  0.87  1.0
  Fe  Fe0  1  0.0  0.0  0.68  1.0
  Fe  Fe1  1  0.0  0.0  0.48  1.0
  Fe  Fe2  1  0.0  0.0  0.26  1.0
  Fe  Fe3  1  0.0  0.0  0.9  1.0
  Fe  Fe4  1  0.64  0.52  0.51  1.0
  Fe  Fe5  1  0.0  0.04  0.64  1.0
  Fe  Fe6  1  0.0  0.04  0.94  1.0
  Fe  Fe7  1  0.64  0.52  0.22  1.0

data_Nb2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   17.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb16 Fe8'
_cell_volume   413.23
_cell_formula_units_Z   8
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  0.04  0.03  1.0
  Nb  Nb1  1  0.0  0.04  0.7  1.0
  Nb  Nb2  1  0.0  0.48  0.87  1.0
  Nb  Nb3  1  0.28  0.74  0.29  1.0
  Nb  Nb4  1  0.32  0.28  0.0  1.0
  Nb  Nb5  1  0.32  0.28  0.58  1.0
  Nb  Nb6  1  0.35  0.83  0.87  1.0
  Nb  Nb7  1  0.64  0.0  0.0  1.0
  Nb  Nb8  1  0.64  0.0  0.58  1.0
  Nb  Nb9  1  0.64  0.08  0.29  1.0
  Nb  Nb10  1  0.64  0.52  0.12  1.0
  Nb  Nb11  1  0.64  0.52  0.45  1.0
  Nb  Nb12  1  0.65  0.83  0.87  1.0
  Nb  Nb13  1  0.68  0.28  0.0  1.0
  Nb  Nb14  1  0.68  0.28  0.58  1.0
  Nb  Nb15  1  0.99  0.74  0.29  1.0
  Fe  Fe16  1  0.0  0.0  0.26  1.0
  Fe  Fe17  1  0.0  0.0  0.48  1.0
  Fe  Fe18  1  0.0  0.0  0.68  1.0
  Fe  Fe19  1  0.0  0.0  0.9  1.0
  Fe  Fe20  1  0.0  0.04  0.64  1.0
  Fe  Fe21  1  0.0  0.04  0.94  1.0
  Fe  Fe22  1  0.64  0.52  0.22  1.0
  Fe  Fe23  1  0.64  0.52  0.51  1.0

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