data_NbFeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   140.02
_cell_angle_beta   140.02
_cell_angle_gamma   57.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeNi
_chemical_formula_sum   'Nb1 Fe1 Ni1'
_cell_volume   40.35
_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  Nb1  1  0.0  0.0  0.71  1.0
  Fe  Fe0  1  0.0  0.0  0.01  1.0
  Ni  Ni2  1  0.0  0.0  0.37  1.0

data_NbFeNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   118.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFeNi
_chemical_formula_sum   'Nb2 Fe2 Ni2'
_cell_volume   80.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.29  1.0
  Fe  Fe1  2  0.0  0.0  0.99  1.0
  Ni  Ni2  2  0.0  0.0  0.63  1.0

Nb Fe Ni