data_NbFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   133.19
_cell_angle_beta   133.19
_cell_angle_gamma   68.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Ni
_chemical_formula_sum   'Nb1 Fe2 Ni1'
_cell_volume   51.25
_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  Nb2  1  0.83  0.0  0.91  1.0
  Fe  Fe0  1  0.0  0.83  0.91  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.82  1.0

data_NbFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   4.61
_cell_angle_alpha   113.4
_cell_angle_beta   113.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Ni
_chemical_formula_sum   'Nb1 Fe2 Ni1'
_cell_volume   51.25
_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  0.91  0.08  0.08  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.08  0.91  0.08  1.0
  Ni  Ni3  1  0.82  0.82  0.82  1.0

Nb Fe Fe Ni