data_Mg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ti
_chemical_formula_sum   'Mg4 Ti2'
_cell_volume   124.71
_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  0.5  0.0  0.54  1.0
  Mg  Mg1  1  0.91  0.58  0.54  1.0
  Mg  Mg2  1  0.25  0.03  0.54  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.66  0.54  0.0  1.0
  Ti  Ti5  1  0.0  0.07  0.0  1.0

data_Mg2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ti
_chemical_formula_sum   'Mg4 Ti2'
_cell_volume   124.71
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.54  0.25  0.03  1.0
  Mg  Mg2  1  0.54  0.5  0.0  1.0
  Mg  Mg3  1  0.54  0.91  0.58  1.0
  Ti  Ti4  1  -0.0  0.66  0.54  1.0
  Ti  Ti5  1  -0.0  0.0  0.07  1.0

Mg Mg Mg Mg Ti Ti