data_TiCrCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.41
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrCd2
_chemical_formula_sum   'Ti1 Cr1 Cd2'
_cell_volume   67.91
_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
  Cr  Cr2  1  0.0  0.0  0.77  1.0
  Cd  Cd0  1  0.39  0.21  0.42  1.0
  Cd  Cd1  1  0.39  0.21  0.12  1.0

data_TiCrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.41
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrCd2
_chemical_formula_sum   'Ti1 Cr1 Cd2'
_cell_volume   67.91
_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
  Cr  Cr1  1  0.0  0.0  0.77  1.0
  Cd  Cd2  1  0.39  0.21  0.12  1.0
  Cd  Cd3  1  0.39  0.21  0.42  1.0

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