data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   8.36
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg12 Ti12'
_cell_volume   458.94
_cell_formula_units_Z   12
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  0.46  0.54  0.43  1.0
  Mg  Mg1  1  0.15  0.82  0.28  1.0
  Mg  Mg2  1  0.15  0.72  0.43  1.0
  Mg  Mg3  1  0.46  0.64  0.28  1.0
  Mg  Mg4  1  0.07  0.05  0.43  1.0
  Mg  Mg5  1  0.54  0.32  0.28  1.0
  Mg  Mg6  1  0.54  0.87  0.43  1.0
  Mg  Mg7  1  0.07  0.5  0.28  1.0
  Mg  Mg8  1  0.44  0.27  0.0  1.0
  Mg  Mg9  1  0.17  0.09  0.86  1.0
  Mg  Mg10  1  0.17  0.09  0.0  1.0
  Mg  Mg11  1  0.44  0.27  0.86  1.0
  Ti  Ti12  1  0.18  0.26  0.43  1.0
  Ti  Ti13  1  0.43  0.1  0.28  1.0
  Ti  Ti14  1  0.43  0.45  0.43  1.0
  Ti  Ti15  1  0.18  0.92  0.28  1.0
  Ti  Ti16  1  0.85  0.85  0.43  1.0
  Ti  Ti17  1  0.76  0.51  0.28  1.0
  Ti  Ti18  1  0.76  0.67  0.43  1.0
  Ti  Ti19  1  0.85  0.69  0.28  1.0
  Ti  Ti20  1  0.62  0.27  0.0  1.0
  Ti  Ti21  1  0.99  0.09  0.86  1.0
  Ti  Ti22  1  0.99  0.09  0.0  1.0
  Ti  Ti23  1  0.62  0.27  0.86  1.0

data_MgTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   8.36
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg12 Ti12'
_cell_volume   458.94
_cell_formula_units_Z   12
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  0.0  0.73  0.56  1.0
  Mg  Mg1  1  0.0  0.91  0.83  1.0
  Mg  Mg2  1  0.14  0.73  0.56  1.0
  Mg  Mg3  1  0.14  0.91  0.83  1.0
  Mg  Mg4  1  0.57  0.13  0.46  1.0
  Mg  Mg5  1  0.57  0.28  0.85  1.0
  Mg  Mg6  1  0.57  0.46  0.54  1.0
  Mg  Mg7  1  0.57  0.95  0.93  1.0
  Mg  Mg8  1  0.72  0.18  0.85  1.0
  Mg  Mg9  1  0.72  0.36  0.54  1.0
  Mg  Mg10  1  0.72  0.5  0.93  1.0
  Mg  Mg11  1  0.72  0.68  0.46  1.0
  Ti  Ti12  1  0.0  0.91  0.01  1.0
  Ti  Ti13  1  0.0  0.73  0.38  1.0
  Ti  Ti14  1  0.14  0.73  0.38  1.0
  Ti  Ti15  1  0.14  0.91  0.01  1.0
  Ti  Ti16  1  0.57  0.15  0.15  1.0
  Ti  Ti17  1  0.57  0.33  0.24  1.0
  Ti  Ti18  1  0.57  0.55  0.57  1.0
  Ti  Ti19  1  0.57  0.74  0.82  1.0
  Ti  Ti20  1  0.72  0.08  0.82  1.0
  Ti  Ti21  1  0.72  0.31  0.15  1.0
  Ti  Ti22  1  0.72  0.49  0.24  1.0
  Ti  Ti23  1  0.72  0.9  0.57  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti