data_TiCdFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   132.08
_cell_angle_beta   127.06
_cell_angle_gamma   74.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdFe2
_chemical_formula_sum   'Ti1 Cd1 Fe2'
_cell_volume   59.25
_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
  Cd  Cd0  1  0.0  0.0  0.73  1.0
  Fe  Fe1  1  0.9  0.0  0.8  1.0
  Fe  Fe2  1  0.0  0.09  0.93  1.0

data_TiCdFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.17
_cell_length_c   4.68
_cell_angle_alpha   116.47
_cell_angle_beta   113.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdFe2
_chemical_formula_sum   'Ti1 Cd1 Fe2'
_cell_volume   59.25
_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  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.73  0.73  1.0
  Fe  Fe2  1  0.0  0.8  0.9  1.0
  Fe  Fe3  1  0.91  0.84  0.84  1.0

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