data_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   12.54
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb6 Fe18'
_cell_volume   292.77
_cell_formula_units_Z   6
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  Nb18  1  0.0  0.27  0.2  1.0
  Nb  Nb19  1  0.0  0.92  0.05  1.0
  Nb  Nb20  1  0.0  0.62  0.05  1.0
  Nb  Nb21  1  0.56  0.0  0.35  1.0
  Nb  Nb22  1  0.56  0.19  0.51  1.0
  Nb  Nb23  1  0.56  0.35  0.51  1.0
  Fe  Fe0  1  0.78  0.13  0.76  1.0
  Fe  Fe1  1  0.78  0.41  0.76  1.0
  Fe  Fe2  1  0.93  0.27  0.44  1.0
  Fe  Fe3  1  0.75  0.0  0.12  1.0
  Fe  Fe4  1  0.9  0.4  0.8  1.0
  Fe  Fe5  1  0.9  0.14  0.8  1.0
  Fe  Fe6  1  0.0  0.0  0.22  1.0
  Fe  Fe7  1  0.0  0.45  0.57  1.0
  Fe  Fe8  1  0.0  0.09  0.57  1.0
  Fe  Fe9  1  0.34  0.13  0.76  1.0
  Fe  Fe10  1  0.34  0.41  0.76  1.0
  Fe  Fe11  1  0.19  0.27  0.44  1.0
  Fe  Fe12  1  0.37  0.0  0.12  1.0
  Fe  Fe13  1  0.22  0.4  0.8  1.0
  Fe  Fe14  1  0.22  0.14  0.8  1.0
  Fe  Fe15  1  0.56  0.27  0.34  1.0
  Fe  Fe16  1  0.56  0.18  0.99  1.0
  Fe  Fe17  1  0.56  0.36  0.99  1.0

data_NbFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb6 Fe18'
_cell_volume   292.77
_cell_formula_units_Z   6
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  0.05  0.0  0.62  1.0
  Nb  Nb1  1  0.05  0.0  0.92  1.0
  Nb  Nb2  1  0.2  0.0  0.27  1.0
  Nb  Nb3  1  0.35  0.56  0.0  1.0
  Nb  Nb4  1  0.51  0.56  0.19  1.0
  Nb  Nb5  1  0.51  0.56  0.35  1.0
  Fe  Fe6  1  0.12  0.37  0.0  1.0
  Fe  Fe7  1  0.12  0.75  0.0  1.0
  Fe  Fe8  1  0.22  0.0  0.0  1.0
  Fe  Fe9  1  0.34  0.56  0.27  1.0
  Fe  Fe10  1  0.44  0.19  0.27  1.0
  Fe  Fe11  1  0.44  0.93  0.27  1.0
  Fe  Fe12  1  0.57  0.0  0.09  1.0
  Fe  Fe13  1  0.57  0.0  0.45  1.0
  Fe  Fe14  1  0.76  0.34  0.13  1.0
  Fe  Fe15  1  0.76  0.34  0.41  1.0
  Fe  Fe16  1  0.76  0.78  0.13  1.0
  Fe  Fe17  1  0.76  0.78  0.41  1.0
  Fe  Fe18  1  0.8  0.22  0.14  1.0
  Fe  Fe19  1  0.8  0.22  0.4  1.0
  Fe  Fe20  1  0.8  0.9  0.14  1.0
  Fe  Fe21  1  0.8  0.9  0.4  1.0
  Fe  Fe22  1  0.99  0.56  0.18  1.0
  Fe  Fe23  1  0.99  0.56  0.36  1.0

Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 8 - o o 0 17 o o o 1 12 o + o 1 9 - + o 2 10 - o - 2 7 - o - 2 19 o o - 2 16 o o - 2 13 o o - 2 13 o o o 3 18 o o o 3 9 o o o 4 21 o o o 5 21 o o o 6 11 o o o 6 14 + o o 6 22 o o o 7 10 o o o 7 13 + o o 7 23 o o o 8 17 + o o 9 12 + o o 10 13 + o o 10 23 o o o 11 14 + o o 11 22 o o o 15 20 o o o 15 22 o o o 16 19 o o o 16 23 o o o 19 23 o o o 20 22 o o o 21 22 o o - 21 23 o o - 