data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg2 Ti2'
_cell_volume   78.2
_cell_formula_units_Z   2
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  0.43  0.27  0.55  1.0
  Mg  Mg1  1  0.43  0.73  0.18  1.0
  Ti  Ti2  1  0.43  0.37  0.55  1.0
  Ti  Ti3  1  0.43  0.63  0.18  1.0

data_MgTi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.86
_cell_length_b   4.74
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg2 Ti2'
_cell_volume   78.2
_cell_formula_units_Z   2
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
  Mg  Mg0  2  0.27  0.32  0.77  1.0
  Ti  Ti1  2  0.37  0.32  0.87  1.0

Mg Mg Ti Ti
Mg Mg Ti Ti 0 2 o o o 1 3 o o o 