data_Mg16TiAl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg16TiAl12
_chemical_formula_sum   'Mg16 Ti1 Al12'
_cell_volume   572.82
_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  Mg0  1  0.8  0.8  0.8  1.0
  Mg  Mg1  1  0.56  0.44  0.44  1.0
  Mg  Mg2  1  0.58  0.74  0.74  1.0
  Mg  Mg3  1  0.81  0.49  0.49  1.0
  Mg  Mg4  1  0.66  0.51  0.49  1.0
  Mg  Mg5  1  0.49  0.49  0.81  1.0
  Mg  Mg6  1  0.49  0.66  0.51  1.0
  Mg  Mg7  1  0.44  0.44  0.56  1.0
  Mg  Mg8  1  0.51  0.49  0.66  1.0
  Mg  Mg9  1  0.74  0.58  0.74  1.0
  Mg  Mg10  1  0.74  0.74  0.58  1.0
  Mg  Mg11  1  0.51  0.66  0.49  1.0
  Mg  Mg12  1  0.44  0.56  0.44  1.0
  Mg  Mg13  1  0.49  0.81  0.49  1.0
  Mg  Mg14  1  0.49  0.51  0.66  1.0
  Mg  Mg15  1  0.66  0.49  0.51  1.0
  Ti  Ti16  1  0.0  0.0  0.0  1.0
  Al  Al17  1  0.6  0.94  0.94  1.0
  Al  Al18  1  0.37  0.29  0.29  1.0
  Al  Al19  1  0.87  0.06  0.94  1.0
  Al  Al20  1  0.06  0.94  0.87  1.0
  Al  Al21  1  0.29  0.37  0.29  1.0
  Al  Al22  1  0.94  0.6  0.94  1.0
  Al  Al23  1  0.94  0.06  0.87  1.0
  Al  Al24  1  0.94  0.87  0.06  1.0
  Al  Al25  1  0.94  0.94  0.6  1.0
  Al  Al26  1  0.29  0.29  0.37  1.0
  Al  Al27  1  0.06  0.87  0.94  1.0
  Al  Al28  1  0.87  0.94  0.06  1.0

data_Mg16TiAl12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.8
_cell_length_b   14.8
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg16TiAl12
_chemical_formula_sum   'Mg48 Ti3 Al36'
_cell_volume   1718.45
_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  0.1  0.04  0.55  1.0
  Mg  Mg1  9  0.05  0.11  0.69  1.0
  Mg  Mg2  9  0.09  0.04  0.48  1.0
  Mg  Mg3  9  0.21  0.11  0.6  1.0
  Mg  Mg4  3  0.0  0.0  0.8  1.0
  Ti  Ti5  3  0.0  0.0  0.0  1.0
  Al  Al6  18  0.11  0.02  0.96  1.0
  Al  Al7  9  0.05  0.02  0.32  1.0
  Al  Al8  9  0.11  0.55  0.49  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Al Al Al Al Al Al Al Al Al Al Al Al