data_Ti2ZnCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnCd
_chemical_formula_sum   'Ti2 Zn1 Cd1'
_cell_volume   69.04
_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  Ti1  1  0.45  0.95  0.45  1.0
  Ti  Ti2  1  0.45  0.05  0.45  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.9  0.0  0.0  1.0

data_Ti2ZnCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   109.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnCd
_chemical_formula_sum   'Ti2 Zn1 Cd1'
_cell_volume   69.04
_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  0.45  0.45  0.05  1.0
  Ti  Ti1  1  0.45  0.45  0.95  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.9  0.0  1.0

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