data_Nb3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Fe
_chemical_formula_sum   'Nb12 Fe4'
_cell_volume   267.86
_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  Nb4  1  0.86  0.0  0.0  1.0
  Nb  Nb5  1  0.86  0.0  0.71  1.0
  Nb  Nb6  1  0.57  0.48  0.0  1.0
  Nb  Nb7  1  0.43  0.48  0.0  1.0
  Nb  Nb8  1  0.43  0.48  0.71  1.0
  Nb  Nb9  1  0.57  0.48  0.71  1.0
  Nb  Nb10  1  0.86  0.35  0.36  1.0
  Nb  Nb11  1  0.0  0.61  0.07  1.0
  Nb  Nb12  1  0.4  0.81  0.36  1.0
  Nb  Nb13  1  0.33  0.81  0.36  1.0
  Nb  Nb14  1  0.53  0.15  0.07  1.0
  Nb  Nb15  1  0.47  0.15  0.07  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.71  1.0
  Fe  Fe2  1  0.0  0.31  0.36  1.0
  Fe  Fe3  1  0.86  0.65  0.07  1.0

data_Nb3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Fe
_chemical_formula_sum   'Nb12 Fe4'
_cell_volume   267.86
_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  Nb0  1  0.0  0.61  0.07  1.0
  Nb  Nb1  1  0.33  0.81  0.36  1.0
  Nb  Nb2  1  0.4  0.81  0.36  1.0
  Nb  Nb3  1  0.43  0.48  0.0  1.0
  Nb  Nb4  1  0.43  0.48  0.71  1.0
  Nb  Nb5  1  0.47  0.15  0.07  1.0
  Nb  Nb6  1  0.53  0.15  0.07  1.0
  Nb  Nb7  1  0.57  0.48  0.0  1.0
  Nb  Nb8  1  0.57  0.48  0.71  1.0
  Nb  Nb9  1  0.86  0.0  0.0  1.0
  Nb  Nb10  1  0.86  0.0  0.71  1.0
  Nb  Nb11  1  0.86  0.35  0.36  1.0
  Fe  Fe12  1  0.0  0.0  0.0  1.0
  Fe  Fe13  1  0.0  0.0  0.71  1.0
  Fe  Fe14  1  0.0  0.31  0.36  1.0
  Fe  Fe15  1  0.86  0.65  0.07  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe 0 12 + o o 1 13 + o o 2 3 o o o 4 5 o o o 6 14 + o o 7 15 - o o 8 9 o o o 10 11 o o o 