data_Cd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   7.16
_cell_angle_alpha   101.56
_cell_angle_beta   101.56
_cell_angle_gamma   32.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Au
_chemical_formula_sum   'Cd4 Au2'
_cell_volume   121.37
_cell_formula_units_Z   2
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  Cd2  1  0.86  0.0  0.89  1.0
  Cd  Cd3  1  0.75  0.0  0.22  1.0
  Cd  Cd4  1  0.66  0.0  0.72  1.0
  Cd  Cd5  1  0.28  0.0  0.7  1.0
  Au  Au0  1  0.27  0.0  0.93  1.0
  Au  Au1  1  0.8  0.0  0.39  1.0

data_Cd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.65
_cell_length_c   7.16
_cell_angle_alpha   101.56
_cell_angle_beta   90.0
_cell_angle_gamma   106.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Au
_chemical_formula_sum   'Cd4 Au2'
_cell_volume   121.37
_cell_formula_units_Z   2
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  0.14  0.11  1.0
  Cd  Cd1  1  0.0  0.25  0.78  1.0
  Cd  Cd2  1  0.0  0.34  0.28  1.0
  Cd  Cd3  1  0.0  0.72  0.3  1.0
  Au  Au4  1  0.0  0.2  0.61  1.0
  Au  Au5  1  0.0  0.73  0.07  1.0

Cd Cd Cd Cd Au Au
Cd Cd Cd Cd Au Au 0 2 o o o 1 5 o o o 3 4 o o o 