data_Ti2CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   142.43
_cell_angle_beta   124.89
_cell_angle_gamma   68.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdFe
_chemical_formula_sum   'Ti2 Cd1 Fe1'
_cell_volume   63.61
_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  Ti2  1  0.63  0.0  0.73  1.0
  Ti  Ti3  1  0.0  0.34  0.45  1.0
  Cd  Cd0  1  0.0  0.0  0.18  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_Ti2CdFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.68
_cell_length_c   5.06
_cell_angle_alpha   117.56
_cell_angle_beta   108.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdFe
_chemical_formula_sum   'Ti2 Cd1 Fe1'
_cell_volume   63.61
_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  0.73  0.1  1.0
  Ti  Ti1  1  0.66  0.11  0.11  1.0
  Cd  Cd2  1  0.0  0.18  0.18  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ti Ti Cd Fe
Ti Ti Cd Fe 0 3 + o + 1 2 o o o 2 3 o o o 