data_TiAl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.47
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   97.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Cd
_chemical_formula_sum   'Ti1 Al2 Cd1'
_cell_volume   71.78
_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  0.14  0.0  0.36  1.0
  Al  Al0  1  0.58  0.23  0.38  1.0
  Al  Al1  1  0.3  0.0  0.35  1.0
  Cd  Cd2  1  0.53  0.23  0.74  1.0

data_TiAl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.47
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   97.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Cd
_chemical_formula_sum   'Ti1 Al2 Cd1'
_cell_volume   71.78
_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  0.14  0.0  0.36  1.0
  Al  Al1  1  0.3  0.0  0.35  1.0
  Al  Al2  1  0.58  0.23  0.38  1.0
  Cd  Cd3  1  0.53  0.23  0.74  1.0

Ti Al Al Cd
Ti Al Al Cd 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 