data_TiFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Ni
_chemical_formula_sum   'Ti1 Fe2 Ni1'
_cell_volume   46.6
_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  0.0  1.0
  Fe  Fe0  1  0.0  0.79  0.82  1.0
  Fe  Fe1  1  0.79  0.0  0.82  1.0
  Ni  Ni2  1  0.79  0.79  0.0  1.0

data_TiFe2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFe2Ni
_chemical_formula_sum   'Ti2 Fe4 Ni2'
_cell_volume   93.2
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.4  0.4  0.82  1.0
  Ni  Ni2  2  0.29  0.5  0.0  1.0

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