data_TiCdFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.3
_cell_angle_alpha   114.08
_cell_angle_beta   114.08
_cell_angle_gamma   36.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdFe2
_chemical_formula_sum   'Ti1 Cd1 Fe2'
_cell_volume   59.03
_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  0.02  0.0  0.02  1.0
  Cd  Cd0  1  0.71  0.0  0.91  1.0
  Fe  Fe1  1  0.66  0.0  0.82  1.0
  Fe  Fe2  1  0.17  0.0  0.96  1.0

data_TiCdFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.3
_cell_length_c   5.08
_cell_angle_alpha   114.08
_cell_angle_beta   108.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdFe2
_chemical_formula_sum   'Ti1 Cd1 Fe2'
_cell_volume   59.03
_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  0.02  0.02  1.0
  Cd  Cd1  1  0.0  0.91  0.71  1.0
  Fe  Fe2  1  0.0  0.82  0.66  1.0
  Fe  Fe3  1  0.0  0.96  0.17  1.0

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