data_Na12Cd17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na12Cd17
_chemical_formula_sum   'Na12 Cd17'
_cell_volume   735.7
_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
  Na  Na17  1  0.63  0.58  0.63  1.0
  Na  Na18  1  0.06  0.27  0.06  1.0
  Na  Na19  1  0.94  0.11  0.06  1.0
  Na  Na20  1  0.06  0.11  0.94  1.0
  Na  Na21  1  0.94  0.06  0.11  1.0
  Na  Na22  1  0.06  0.94  0.11  1.0
  Na  Na23  1  0.06  0.06  0.27  1.0
  Na  Na24  1  0.63  0.63  0.58  1.0
  Na  Na25  1  0.11  0.06  0.94  1.0
  Na  Na26  1  0.11  0.94  0.06  1.0
  Na  Na27  1  0.58  0.63  0.63  1.0
  Na  Na28  1  0.27  0.06  0.06  1.0
  Cd  Cd0  1  0.54  0.28  0.54  1.0
  Cd  Cd1  1  0.15  0.6  0.15  1.0
  Cd  Cd2  1  0.54  0.09  0.46  1.0
  Cd  Cd3  1  0.46  0.09  0.54  1.0
  Cd  Cd4  1  0.54  0.46  0.09  1.0
  Cd  Cd5  1  0.46  0.54  0.09  1.0
  Cd  Cd6  1  0.15  0.15  0.6  1.0
  Cd  Cd7  1  0.54  0.54  0.28  1.0
  Cd  Cd8  1  0.09  0.46  0.54  1.0
  Cd  Cd9  1  0.09  0.54  0.46  1.0
  Cd  Cd10  1  0.28  0.54  0.54  1.0
  Cd  Cd11  1  0.6  0.15  0.15  1.0
  Cd  Cd12  1  0.1  0.9  0.1  1.0
  Cd  Cd13  1  0.59  0.59  0.59  1.0
  Cd  Cd14  1  0.1  0.1  0.9  1.0
  Cd  Cd15  1  0.9  0.1  0.1  1.0
  Cd  Cd16  1  0.0  0.0  0.0  1.0

data_Na12Cd17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.09
_cell_length_b   16.09
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na12Cd17
_chemical_formula_sum   'Na36 Cd51'
_cell_volume   2207.09
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Na  Na0  18  0.03  0.1  0.04  1.0
  Na  Na1  9  0.01  0.99  0.61  1.0
  Na  Na2  9  0.14  0.07  0.13  1.0
  Cd  Cd3  18  0.06  0.49  0.03  1.0
  Cd  Cd4  9  0.06  0.13  0.03  1.0
  Cd  Cd5  9  0.09  0.17  0.45  1.0
  Cd  Cd6  9  0.18  0.37  0.96  1.0
  Cd  Cd7  3  0.0  0.0  0.0  1.0
  Cd  Cd8  3  0.0  0.0  0.59  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd
Na Na Na Na Na Na Na Na Na Na Na Na Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd 0 25 o o o 1 2 - o o 1 3 o o - 1 13 o o o 2 27 o o o 2 28 + o o 3 26 o o o 3 28 o o + 4 27 o o o 4 6 + o o 4 28 + o o 5 24 o o o 5 6 o + o 5 28 o + o 6 18 o o o 7 25 o o o 8 26 o o o 8 11 o o + 8 28 o o + 9 24 o o o 9 11 o + o 9 28 o + o 10 25 o o o 11 23 o o o 12 14 o o o 12 15 o o o 13 21 o o o 13 24 o o o 13 17 o o o 14 15 o o o 14 23 o o o 15 18 o o o 16 17 o o o 16 19 o o o 16 23 o o o 17 19 o o o 18 26 o o o 18 20 o o o 20 21 o o o 20 22 o o o 21 22 o o o 23 27 o o o 