data_Ti2CdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdAu
_chemical_formula_sum   'Ti2 Cd1 Au1'
_cell_volume   73.24
_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  Ti2  1  0.53  0.53  0.18  1.0
  Ti  Ti3  1  0.0  0.0  0.98  1.0
  Cd  Cd1  1  0.0  0.0  0.8  1.0
  Au  Au0  1  0.53  0.53  0.72  1.0

data_Ti2CdAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CdAu
_chemical_formula_sum   'Ti4 Cd2 Au2'
_cell_volume   146.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.98  1.0
  Ti  Ti1  2  0.03  0.5  0.18  1.0
  Cd  Cd2  2  0.0  0.0  0.8  1.0
  Au  Au3  2  0.03  0.5  0.72  1.0

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