data_Mg12Ge17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   9.11
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg12Ge17
_chemical_formula_sum   'Mg12 Ge17'
_cell_volume   582.95
_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
  Mg  Mg17  1  0.06  0.16  0.94  1.0
  Mg  Mg18  1  0.94  0.16  0.06  1.0
  Mg  Mg19  1  0.21  0.1  0.21  1.0
  Mg  Mg20  1  0.06  0.36  0.06  1.0
  Mg  Mg21  1  0.16  0.06  0.94  1.0
  Mg  Mg22  1  0.16  0.94  0.06  1.0
  Mg  Mg23  1  0.36  0.06  0.06  1.0
  Mg  Mg24  1  0.1  0.21  0.21  1.0
  Mg  Mg25  1  0.06  0.06  0.36  1.0
  Mg  Mg26  1  0.21  0.21  0.1  1.0
  Mg  Mg27  1  0.06  0.94  0.16  1.0
  Mg  Mg28  1  0.94  0.06  0.16  1.0
  Ge  Ge0  1  0.59  0.96  0.41  1.0
  Ge  Ge1  1  0.41  0.96  0.59  1.0
  Ge  Ge2  1  0.41  0.56  0.41  1.0
  Ge  Ge3  1  0.85  0.3  0.85  1.0
  Ge  Ge4  1  0.96  0.59  0.41  1.0
  Ge  Ge5  1  0.96  0.41  0.59  1.0
  Ge  Ge6  1  0.3  0.85  0.85  1.0
  Ge  Ge7  1  0.56  0.41  0.41  1.0
  Ge  Ge8  1  0.85  0.85  0.3  1.0
  Ge  Ge9  1  0.41  0.41  0.56  1.0
  Ge  Ge10  1  0.59  0.41  0.96  1.0
  Ge  Ge11  1  0.41  0.59  0.96  1.0
  Ge  Ge12  1  0.53  0.53  0.47  1.0
  Ge  Ge13  1  0.47  0.53  0.53  1.0
  Ge  Ge14  1  0.73  0.73  0.73  1.0
  Ge  Ge15  1  0.53  0.47  0.53  1.0
  Ge  Ge16  1  0.0  0.0  0.0  1.0

data_Mg12Ge17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.88
_cell_length_b   14.88
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg12Ge17
_chemical_formula_sum   'Mg36 Ge51'
_cell_volume   1748.84
_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
  Mg  Mg0  18  0.0  0.11  0.05  1.0
  Mg  Mg1  9  0.04  0.07  0.17  1.0
  Mg  Mg2  9  0.2  0.1  0.16  1.0
  Ge  Ge3  18  0.09  0.36  0.32  1.0
  Ge  Ge4  9  0.02  0.04  0.51  1.0
  Ge  Ge5  9  0.1  0.05  0.46  1.0
  Ge  Ge6  9  0.18  0.37  0.67  1.0
  Ge  Ge7  3  0.0  0.0  -0.0  1.0
  Ge  Ge8  3  0.0  0.0  0.73  1.0

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