data_NbFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   3.7
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeNi2
_chemical_formula_sum   'Nb1 Fe1 Ni2'
_cell_volume   50.69
_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  0.6  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.32  0.85  0.98  1.0
  Ni  Ni3  1  0.32  0.85  0.22  1.0

data_NbFeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   3.7
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeNi2
_chemical_formula_sum   'Nb1 Fe1 Ni2'
_cell_volume   50.69
_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  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.32  0.85  0.22  1.0
  Ni  Ni3  1  0.32  0.85  0.98  1.0

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