data_TiFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   135.03
_cell_angle_beta   132.58
_cell_angle_gamma   67.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeNi2
_chemical_formula_sum   'Ti1 Fe1 Ni2'
_cell_volume   48.84
_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  0.0  0.0  0.82  1.0
  Fe  Fe0  1  0.0  0.84  0.91  1.0
  Ni  Ni1  1  0.0  0.0  0.59  1.0
  Ni  Ni2  1  0.75  0.0  0.89  1.0

data_TiFeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.68
_cell_length_c   4.57
_cell_angle_alpha   113.71
_cell_angle_beta   112.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeNi2
_chemical_formula_sum   'Ti1 Fe1 Ni2'
_cell_volume   48.84
_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  0.0  0.82  0.82  1.0
  Fe  Fe1  1  0.16  0.07  0.07  1.0
  Ni  Ni2  1  0.0  0.59  0.59  1.0
  Ni  Ni3  1  0.0  0.89  0.14  1.0

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