data_Mg3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ti
_chemical_formula_sum   'Mg6 Ti2'
_cell_volume   164.16
_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  0.38  0.38  0.62  1.0
  Mg  Mg1  1  0.38  0.62  0.21  1.0
  Mg  Mg2  1  0.17  0.07  0.62  1.0
  Mg  Mg3  1  0.6  0.93  0.21  1.0
  Mg  Mg4  1  0.17  0.93  0.21  1.0
  Mg  Mg5  1  0.6  0.07  0.62  1.0
  Ti  Ti6  1  0.38  0.78  0.62  1.0
  Ti  Ti7  1  0.38  0.22  0.21  1.0

data_Mg3Ti
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   112.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3Ti
_chemical_formula_sum   'Mg6 Ti2'
_cell_volume   164.16
_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  0.21  0.0  0.38  1.0
  Mg  Mg1  2  0.21  0.79  0.07  1.0
  Mg  Mg2  2  0.21  0.21  0.07  1.0
  Ti  Ti3  2  0.21  0.0  0.78  1.0

Mg Mg Mg Mg Mg Mg Ti Ti