data_TiCdFe2
_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   143.4
_cell_angle_beta   129.91
_cell_angle_gamma   63.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdFe2
_chemical_formula_sum   'Ti1 Cd1 Fe2'
_cell_volume   58.5
_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  0.15  1.0
  Cd  Cd0  1  0.0  0.14  0.21  1.0
  Fe  Fe1  1  0.0  0.0  0.17  1.0
  Fe  Fe2  1  0.59  0.0  0.07  1.0

data_TiCdFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.28
_cell_length_c   5.06
_cell_angle_alpha   115.04
_cell_angle_beta   108.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdFe2
_chemical_formula_sum   'Ti1 Cd1 Fe2'
_cell_volume   58.5
_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  0.85  0.85  0.85  1.0
  Cd  Cd1  1  0.79  0.93  0.93  1.0
  Fe  Fe2  1  0.52  0.93  0.52  1.0
  Fe  Fe3  1  0.83  0.83  0.83  1.0

Ti Cd Fe Fe