data_Mg3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.84
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ti
_chemical_formula_sum   'Mg3 Ti1'
_cell_volume   82.99
_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  0.03  0.42  0.5  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.83  0.42  0.29  1.0
  Ti  Ti3  1  0.93  0.0  0.89  1.0

data_Mg3Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.84
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ti
_chemical_formula_sum   'Mg3 Ti1'
_cell_volume   82.99
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.03  0.42  0.5  1.0
  Mg  Mg2  1  0.83  0.42  0.29  1.0
  Ti  Ti3  1  0.93  0.0  0.89  1.0

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