data_Cd4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   7.21
_cell_angle_alpha   118.95
_cell_angle_beta   118.95
_cell_angle_gamma   39.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4Au
_chemical_formula_sum   'Cd4 Au1'
_cell_volume   107.92
_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
  Cd  Cd1  1  0.38  0.0  0.38  1.0
  Cd  Cd2  1  0.06  0.0  0.99  1.0
  Cd  Cd3  1  0.06  0.0  0.19  1.0
  Cd  Cd4  1  0.74  0.0  0.81  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Cd4Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.22
_cell_length_c   6.54
_cell_angle_alpha   74.64
_cell_angle_beta   74.25
_cell_angle_gamma   70.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4Au
_chemical_formula_sum   'Cd4 Au1'
_cell_volume   107.92
_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
  Cd  Cd0  1  0.0  0.0  0.38  1.0
  Cd  Cd1  1  0.0  0.06  0.99  1.0
  Cd  Cd2  1  0.0  0.87  0.19  1.0
  Cd  Cd3  1  0.0  0.93  0.81  1.0
  Au  Au4  1  0.0  0.0  0.0  1.0

Cd Cd Cd Cd Au
Cd Cd Cd Cd Au 0 2 o o o 1 4 o o + 1 2 o o + 1 3 - o o 2 4 o o o 3 4 + o + 