data_Na12Ge17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na12Ge17
_chemical_formula_sum   'Na12 Ge17'
_cell_volume   631.94
_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  0.97  0.09  0.03  1.0
  Na  Na18  1  0.03  0.09  0.97  1.0
  Na  Na19  1  0.44  0.31  0.44  1.0
  Na  Na20  1  0.97  0.72  0.97  1.0
  Na  Na21  1  0.09  0.97  0.03  1.0
  Na  Na22  1  0.09  0.03  0.97  1.0
  Na  Na23  1  0.72  0.97  0.97  1.0
  Na  Na24  1  0.31  0.44  0.44  1.0
  Na  Na25  1  0.97  0.97  0.72  1.0
  Na  Na26  1  0.44  0.44  0.31  1.0
  Na  Na27  1  0.97  0.03  0.09  1.0
  Na  Na28  1  0.03  0.97  0.09  1.0
  Ge  Ge0  1  0.54  0.91  0.46  1.0
  Ge  Ge1  1  0.46  0.91  0.54  1.0
  Ge  Ge2  1  0.46  0.9  0.46  1.0
  Ge  Ge3  1  0.94  0.49  0.94  1.0
  Ge  Ge4  1  0.91  0.54  0.46  1.0
  Ge  Ge5  1  0.91  0.46  0.54  1.0
  Ge  Ge6  1  0.49  0.94  0.94  1.0
  Ge  Ge7  1  0.9  0.46  0.46  1.0
  Ge  Ge8  1  0.94  0.94  0.49  1.0
  Ge  Ge9  1  0.46  0.46  0.9  1.0
  Ge  Ge10  1  0.54  0.46  0.91  1.0
  Ge  Ge11  1  0.46  0.54  0.91  1.0
  Ge  Ge12  1  0.37  0.37  0.63  1.0
  Ge  Ge13  1  0.63  0.37  0.37  1.0
  Ge  Ge14  1  0.04  0.04  0.04  1.0
  Ge  Ge15  1  0.37  0.63  0.37  1.0
  Ge  Ge16  1  0.0  0.0  0.0  1.0

data_Na12Ge17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.29
_cell_length_b   15.29
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na12Ge17
_chemical_formula_sum   'Na36 Ge51'
_cell_volume   1895.83
_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  0.06  0.0  0.03  1.0
  Na  Na1  9  0.04  0.08  0.39  1.0
  Na  Na2  9  0.08  0.17  0.89  1.0
  Ge  Ge3  18  0.16  0.39  0.3  1.0
  Ge  Ge4  9  0.03  0.52  0.46  1.0
  Ge  Ge5  9  0.17  0.09  0.46  1.0
  Ge  Ge6  9  0.19  0.38  0.27  1.0
  Ge  Ge7  3  0.0  0.0  -0.0  1.0
  Ge  Ge8  3  0.0  0.0  0.04  1.0

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