data_Cd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Pb
_chemical_formula_sum   'Cd16 Pb8'
_cell_volume   681.18
_cell_formula_units_Z   8
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  0.75  0.24  0.24  1.0
  Cd  Cd1  1  0.24  0.75  0.24  1.0
  Cd  Cd2  1  0.75  0.75  0.75  1.0
  Cd  Cd3  1  0.24  0.24  0.75  1.0
  Cd  Cd4  1  0.48  0.48  0.96  1.0
  Cd  Cd5  1  0.99  0.48  0.48  1.0
  Cd  Cd6  1  0.48  0.99  0.48  1.0
  Cd  Cd7  1  0.48  0.96  0.48  1.0
  Cd  Cd8  1  0.96  0.48  0.48  1.0
  Cd  Cd9  1  0.48  0.48  0.99  1.0
  Cd  Cd10  1  0.98  0.98  0.5  1.0
  Cd  Cd11  1  0.47  0.98  0.98  1.0
  Cd  Cd12  1  0.98  0.47  0.98  1.0
  Cd  Cd13  1  0.98  0.5  0.98  1.0
  Cd  Cd14  1  0.5  0.98  0.98  1.0
  Cd  Cd15  1  0.98  0.98  0.47  1.0
  Pb  Pb16  1  0.16  0.16  0.81  1.0
  Pb  Pb17  1  0.81  0.81  0.81  1.0
  Pb  Pb18  1  0.16  0.81  0.16  1.0
  Pb  Pb19  1  0.81  0.16  0.16  1.0
  Pb  Pb20  1  0.3  0.3  0.65  1.0
  Pb  Pb21  1  0.65  0.65  0.65  1.0
  Pb  Pb22  1  0.3  0.65  0.3  1.0
  Pb  Pb23  1  0.65  0.3  0.3  1.0

data_Cd2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   24.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd2Pb
_chemical_formula_sum   'Cd48 Pb24'
_cell_volume   2043.54
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.01  0.51  0.03  1.0
  Cd  Cd1  9  0.01  0.51  0.52  1.0
  Cd  Cd2  9  0.17  0.34  0.59  1.0
  Cd  Cd3  9  0.17  0.83  0.35  1.0
  Cd  Cd4  9  0.17  0.34  0.84  1.0
  Cd  Cd5  3  0.0  0.0  0.25  1.0
  Pb  Pb6  9  0.1  0.55  0.25  1.0
  Pb  Pb7  9  0.22  0.44  0.63  1.0
  Pb  Pb8  3  0.0  0.0  0.19  1.0
  Pb  Pb9  3  0.0  0.0  0.35  1.0

Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Pb Pb Pb Pb Pb Pb Pb Pb
Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Pb Pb Pb Pb Pb Pb Pb Pb 0 23 o o o 0 19 o o o 1 18 o o o 1 22 o o o 2 17 o o o 2 21 o o o 3 16 o o o 3 20 o o o 4 9 o o o 4 21 o o o 5 8 o o o 5 21 o o o 6 7 o o o 6 21 o o o 7 21 o o o 8 21 o o o 9 21 o o o 10 15 o o o 11 14 o o o 12 13 o o o 