data_Nb2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb8 Fe4'
_cell_volume   204.4
_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  0.98  0.98  0.98  1.0
  Nb  Nb5  1  0.91  0.91  0.91  1.0
  Nb  Nb6  1  0.93  0.96  0.91  1.0
  Nb  Nb7  1  0.96  0.93  0.98  1.0
  Nb  Nb8  1  0.91  0.93  0.96  1.0
  Nb  Nb9  1  0.98  0.96  0.93  1.0
  Nb  Nb10  1  0.96  0.91  0.93  1.0
  Nb  Nb11  1  0.93  0.98  0.96  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.95  0.95  0.0  1.0
  Fe  Fe2  1  0.95  0.0  0.95  1.0
  Fe  Fe3  1  0.0  0.95  0.95  1.0

data_Nb2Fe
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Nb2Fe
_chemical_formula_sum   'Nb24 Fe12'
_cell_volume   613.2
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.01  0.98  0.96  1.0
  Nb  Nb1  9  0.03  0.01  0.93  1.0
  Nb  Nb2  3  0.0  0.0  0.91  1.0
  Nb  Nb3  3  0.0  0.0  0.98  1.0
  Fe  Fe4  9  0.04  0.02  0.96  1.0
  Fe  Fe5  3  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe
Nb Nb Nb Nb Nb Nb Nb Nb Fe Fe Fe Fe 0 8 + + + 1 6 o o o 1 4 o o o 1 2 o o o 2 4 o o o 2 6 o o o 2 10 o + o 2 7 o o o 2 5 o o o 3 9 o o + 3 4 o o o 3 6 o o o 4 6 o o o 4 9 o o + 4 7 o o o 5 11 + o o 5 6 o o o 6 11 + o o 7 10 o + o 