data_Nb4Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Fe5
_chemical_formula_sum   'Nb8 Fe10'
_cell_volume   248.45
_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  Nb10  1  0.0  0.0  0.58  1.0
  Nb  Nb11  1  0.0  0.0  0.0  1.0
  Nb  Nb12  1  0.73  0.0  0.86  1.0
  Nb  Nb13  1  0.64  0.09  0.86  1.0
  Nb  Nb14  1  0.37  0.37  0.86  1.0
  Nb  Nb15  1  0.74  0.0  0.29  1.0
  Nb  Nb16  1  0.63  0.37  0.29  1.0
  Nb  Nb17  1  0.36  0.09  0.29  1.0
  Fe  Fe0  1  0.37  0.0  0.86  1.0
  Fe  Fe1  1  0.82  0.05  0.86  1.0
  Fe  Fe2  1  0.55  0.41  0.86  1.0
  Fe  Fe3  1  0.1  0.0  0.29  1.0
  Fe  Fe4  1  0.45  0.41  0.29  1.0
  Fe  Fe5  1  0.18  0.05  0.29  1.0
  Fe  Fe6  1  0.0  0.31  0.58  1.0
  Fe  Fe7  1  0.73  0.15  0.0  1.0
  Fe  Fe8  1  0.73  0.15  0.58  1.0
  Fe  Fe9  1  0.0  0.31  0.0  1.0

data_Nb4Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Fe5
_chemical_formula_sum   'Nb8 Fe10'
_cell_volume   248.45
_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  Nb0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.29  0.36  0.09  1.0
  Nb  Nb2  1  0.29  0.63  0.37  1.0
  Nb  Nb3  1  0.29  0.74  0.0  1.0
  Nb  Nb4  1  0.58  0.0  0.0  1.0
  Nb  Nb5  1  0.86  0.37  0.37  1.0
  Nb  Nb6  1  0.86  0.64  0.09  1.0
  Nb  Nb7  1  0.86  0.73  0.0  1.0
  Fe  Fe8  1  0.0  0.0  0.31  1.0
  Fe  Fe9  1  0.0  0.73  0.15  1.0
  Fe  Fe10  1  0.29  0.1  0.0  1.0
  Fe  Fe11  1  0.29  0.18  0.05  1.0
  Fe  Fe12  1  0.29  0.45  0.41  1.0
  Fe  Fe13  1  0.58  0.0  0.31  1.0
  Fe  Fe14  1  0.58  0.73  0.15  1.0
  Fe  Fe15  1  0.86  0.37  0.0  1.0
  Fe  Fe16  1  0.86  0.55  0.41  1.0
  Fe  Fe17  1  0.86  0.82  0.05  1.0

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