data_NaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.89
_cell_length_b   6.68
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   115.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGe
_chemical_formula_sum   'Na16 Ge16'
_cell_volume   814.6
_cell_formula_units_Z   16
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  Na16  1  0.68  0.45  0.12  1.0
  Na  Na17  1  0.47  0.41  0.77  1.0
  Na  Na18  1  0.52  0.33  0.58  1.0
  Na  Na19  1  0.98  0.43  0.39  1.0
  Na  Na20  1  0.41  0.77  0.74  1.0
  Na  Na21  1  0.88  0.99  0.81  1.0
  Na  Na22  1  0.93  0.74  0.62  1.0
  Na  Na23  1  0.71  0.11  0.01  1.0
  Na  Na24  1  0.18  0.56  0.25  1.0
  Na  Na25  1  0.97  0.93  0.64  1.0
  Na  Na26  1  0.01  0.68  0.45  1.0
  Na  Na27  1  0.49  0.91  0.52  1.0
  Na  Na28  1  0.91  0.24  0.87  1.0
  Na  Na29  1  0.38  0.35  0.68  1.0
  Na  Na30  1  0.42  0.27  0.49  1.0
  Na  Na31  1  0.22  0.22  0.14  1.0
  Ge  Ge0  1  0.39  0.46  0.08  1.0
  Ge  Ge1  1  0.5  0.46  0.87  1.0
  Ge  Ge2  1  0.56  0.52  0.54  1.0
  Ge  Ge3  1  0.55  0.26  0.23  1.0
  Ge  Ge4  1  0.86  0.6  0.16  1.0
  Ge  Ge5  1  0.84  0.18  0.59  1.0
  Ge  Ge6  1  0.89  0.8  0.26  1.0
  Ge  Ge7  1  0.01  0.12  0.05  1.0
  Ge  Ge8  1  0.89  0.56  0.21  1.0
  Ge  Ge9  1  0.0  0.88  1.0  1.0
  Ge  Ge10  1  0.06  0.5  0.67  1.0
  Ge  Ge11  1  0.04  0.08  0.1  1.0
  Ge  Ge12  1  0.35  0.42  0.03  1.0
  Ge  Ge13  1  0.34  0.16  0.72  1.0
  Ge  Ge14  1  0.4  0.22  0.39  1.0
  Ge  Ge15  1  0.51  0.22  0.18  1.0

data_NaGe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.68
_cell_length_b   11.41
_cell_length_c   11.89
_cell_angle_alpha   115.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaGe
_chemical_formula_sum   'Na16 Ge16'
_cell_volume   814.6
_cell_formula_units_Z   16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Na0  2  0.01  0.55  0.93  1.0
  Na  Na1  2  0.07  0.64  0.02  1.0
  Na  Na2  2  0.09  0.26  0.54  1.0
  Na  Na3  2  0.11  0.99  0.23  1.0
  Na  Na4  2  0.22  0.12  0.74  1.0
  Na  Na5  2  0.35  0.32  0.57  1.0
  Na  Na6  2  0.41  0.49  0.48  1.0
  Na  Na7  2  0.43  0.61  0.96  1.0
  Ge  Ge8  2  0.08  0.9  0.9  1.0
  Ge  Ge9  2  0.12  0.74  0.05  1.0
  Ge  Ge10  2  0.12  0.95  0.94  1.0
  Ge  Ge11  2  0.16  0.54  0.61  1.0
  Ge  Ge12  2  0.18  0.41  0.11  1.0
  Ge  Ge13  2  0.22  0.08  0.44  1.0
  Ge  Ge14  2  0.26  0.03  0.41  1.0
  Ge  Ge15  2  0.46  0.13  0.45  1.0

Na Na Na Na 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
Na Na Na Na 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 0 7 o o o 0 24 o o o 0 20 o o o 1 13 o o o 1 17 o o o 1 4 o o o 1 7 o o + 2 14 o o o 2 18 o o o 2 11 o - o 3 24 o o o 3 10 + o o 3 8 + o o 4 13 o o o 4 29 o + o 4 17 o o o 5 25 + o o 5 12 o + o 5 7 o + + 5 21 o + o 6 9 o o o 6 26 + o o 7 17 o o - 7 31 o o o 7 27 + o o 7 25 + - - 7 22 o - o 7 20 o - o 7 20 o o o 7 23 + o o 7 12 o o - 7 24 o o o 8 27 o o o 8 27 o + o 8 23 o o o 8 24 - o o 8 25 o o - 8 10 o o o 8 22 - o o 8 20 - o o 8 16 o o o 8 15 o o o 8 30 o o o 8 14 o o o 9 21 o + o 10 22 - o o 10 26 o o o 11 30 o + o 11 14 o + o 11 18 o o o 12 23 + o + 13 29 o o o 14 30 o o o 15 27 o o o 15 23 o o o 16 28 o o o 19 31 o o o 20 24 o o o 20 22 o o o 22 24 o o o 23 27 o o o 23 25 o - - 25 27 o + + 