data_TiCd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02
_cell_length_b   10.02
_cell_length_c   10.02
_cell_angle_alpha   17.38
_cell_angle_beta   17.38
_cell_angle_gamma   17.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Au
_chemical_formula_sum   'Ti1 Cd2 Au1'
_cell_volume   78.26
_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  0.93  1.0
  Cd  Cd1  1  0.0  0.0  0.49  1.0
  Cd  Cd2  1  0.0  0.0  0.32  1.0
  Au  Au0  1  0.0  0.0  0.24  1.0

data_TiCd2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   3.03
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCd2Au
_chemical_formula_sum   'Ti2 Cd4 Au2'
_cell_volume   156.53
_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  0.07  1.0
  Cd  Cd1  2  -0.0  0.0  0.51  1.0
  Cd  Cd2  2  -0.0  0.0  0.68  1.0
  Au  Au3  2  0.0  0.0  0.76  1.0

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