data_Cd5Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd5Cu
_chemical_formula_sum   'Cd5 Cu1'
_cell_volume   140.82
_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  0.4  0.43  0.58  1.0
  Cd  Cd1  1  0.81  0.62  0.0  1.0
  Cd  Cd2  1  0.6  0.43  0.58  1.0
  Cd  Cd3  1  0.81  0.0  0.58  1.0
  Cd  Cd4  1  0.0  0.24  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

data_Cd5Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd5Cu
_chemical_formula_sum   'Cd5 Cu1'
_cell_volume   140.82
_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  0.24  1.0
  Cd  Cd1  1  0.0  0.81  0.62  1.0
  Cd  Cd2  1  0.58  0.4  0.43  1.0
  Cd  Cd3  1  0.58  0.6  0.43  1.0
  Cd  Cd4  1  0.58  0.81  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

Cd Cd Cd Cd Cd Cu
Cd Cd Cd Cd Cd Cu 0 2 o o o 0 3 o + o 0 3 - o o 1 5 + + o 1 3 o + - 2 3 o + o 3 5 + o + 3 4 + o + 4 5 o o o 