data_Mg12Al17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   9.04
_cell_length_c   9.04
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg12Al17
_chemical_formula_sum   'Mg12 Al17'
_cell_volume   567.87
_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  0.01  0.03  0.99  1.0
  Mg  Mg18  1  0.99  0.03  0.01  1.0
  Mg  Mg19  1  0.21  0.19  0.21  1.0
  Mg  Mg20  1  0.01  0.41  0.01  1.0
  Mg  Mg21  1  0.03  0.01  0.99  1.0
  Mg  Mg22  1  0.03  0.99  0.01  1.0
  Mg  Mg23  1  0.41  0.01  0.01  1.0
  Mg  Mg24  1  0.19  0.21  0.21  1.0
  Mg  Mg25  1  0.01  0.01  0.41  1.0
  Mg  Mg26  1  0.21  0.21  0.19  1.0
  Mg  Mg27  1  0.01  0.99  0.03  1.0
  Mg  Mg28  1  0.99  0.01  0.03  1.0
  Al  Al0  1  0.61  0.79  0.39  1.0
  Al  Al1  1  0.39  0.79  0.61  1.0
  Al  Al2  1  0.39  0.65  0.39  1.0
  Al  Al3  1  0.83  0.43  0.83  1.0
  Al  Al4  1  0.79  0.61  0.39  1.0
  Al  Al5  1  0.79  0.39  0.61  1.0
  Al  Al6  1  0.43  0.83  0.83  1.0
  Al  Al7  1  0.65  0.39  0.39  1.0
  Al  Al8  1  0.83  0.83  0.43  1.0
  Al  Al9  1  0.39  0.39  0.65  1.0
  Al  Al10  1  0.61  0.39  0.79  1.0
  Al  Al11  1  0.39  0.61  0.79  1.0
  Al  Al12  1  0.34  0.34  0.66  1.0
  Al  Al13  1  0.66  0.34  0.34  1.0
  Al  Al14  1  0.88  0.88  0.88  1.0
  Al  Al15  1  0.34  0.66  0.34  1.0
  Al  Al16  1  0.0  0.0  0.0  1.0

data_Mg12Al17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.76
_cell_length_b   14.76
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg12Al17
_chemical_formula_sum   'Mg36 Al51'
_cell_volume   1703.61
_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  0.02  0.01  1.0
  Mg  Mg1  9  0.01  0.01  0.2  1.0
  Mg  Mg2  9  0.2  0.4  0.81  1.0
  Al  Al3  18  0.02  0.21  0.6  1.0
  Al  Al4  9  0.07  0.53  0.36  1.0
  Al  Al5  9  0.17  0.09  0.47  1.0
  Al  Al6  9  0.21  0.11  0.45  1.0
  Al  Al7  3  0.0  0.0  -0.0  1.0
  Al  Al8  3  0.0  0.0  0.88  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al