data_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   116.85
_cell_angle_beta   116.85
_cell_angle_gamma   116.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb1 Fe3'
_cell_volume   51.9
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.07  0.8  0.87  1.0
  Fe  Fe1  1  0.0  0.39  0.87  1.0
  Fe  Fe2  1  0.93  0.8  0.87  1.0

data_NbFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   116.85
_cell_angle_beta   100.33
_cell_angle_gamma   100.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe3
_chemical_formula_sum   'Nb1 Fe3'
_cell_volume   51.9
_cell_formula_units_Z   1
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
  Fe  Fe1  1  0.87  0.87  0.48  1.0
  Fe  Fe2  1  0.87  0.8  0.07  1.0
  Fe  Fe3  1  0.87  0.94  0.07  1.0

Nb Fe Fe Fe
Nb Fe Fe Fe 0 3 - - - 0 2 o o - 1 3 - o o 1 2 o o o 2 3 - o o 