data_NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   6.21
_cell_angle_alpha   107.6
_cell_angle_beta   107.6
_cell_angle_gamma   35.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe
_chemical_formula_sum   'Nb3 Fe3'
_cell_volume   88.81
_cell_formula_units_Z   3
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  Nb3  1  0.04  0.0  0.24  1.0
  Nb  Nb4  1  0.07  0.0  0.28  1.0
  Nb  Nb5  1  0.1  0.0  0.32  1.0
  Fe  Fe0  1  0.09  0.0  0.28  1.0
  Fe  Fe1  1  0.12  0.0  0.31  1.0
  Fe  Fe2  1  0.16  0.0  0.26  1.0

data_NbFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.12
_cell_length_c   6.21
_cell_angle_alpha   107.6
_cell_angle_beta   90.0
_cell_angle_gamma   107.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe
_chemical_formula_sum   'Nb3 Fe3'
_cell_volume   88.81
_cell_formula_units_Z   3
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  0.9  0.68  1.0
  Nb  Nb1  1  0.0  0.93  0.72  1.0
  Nb  Nb2  1  0.0  0.96  0.76  1.0
  Fe  Fe3  1  0.0  0.84  0.74  1.0
  Fe  Fe4  1  0.0  0.88  0.69  1.0
  Fe  Fe5  1  0.0  0.91  0.72  1.0

Nb Nb Nb Fe Fe Fe