data_TiFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   4.15
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   91.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeNi2
_chemical_formula_sum   'Ti1 Fe1 Ni2'
_cell_volume   48.77
_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
  Ti  Ti3  1  1.0  0.0  0.03  1.0
  Fe  Fe0  1  0.77  0.07  0.62  1.0
  Ni  Ni1  1  0.18  0.0  0.27  1.0
  Ni  Ni2  1  0.25  0.07  0.28  1.0

data_TiFeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.15
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   91.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeNi2
_chemical_formula_sum   'Ti1 Fe1 Ni2'
_cell_volume   48.77
_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
  Ti  Ti0  1  1.0  0.0  0.03  1.0
  Fe  Fe1  1  0.77  0.07  0.62  1.0
  Ni  Ni2  1  0.18  0.0  0.27  1.0
  Ni  Ni3  1  0.25  0.07  0.28  1.0

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