data_LiMg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ti
_chemical_formula_sum   'Li1 Mg2 Ti1'
_cell_volume   81.29
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.57  0.17  0.49  1.0
  Mg  Mg2  1  0.57  0.83  0.49  1.0
  Ti  Ti3  1  0.15  0.0  0.0  1.0

data_LiMg2Ti
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.36
_cell_length_b   2.98
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiMg2Ti
_chemical_formula_sum   'Li1 Mg2 Ti1'
_cell_volume   81.29
_cell_formula_units_Z   1
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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.57  0.5  0.17  1.0
  Mg  Mg2  1  0.57  0.5  0.83  1.0
  Ti  Ti3  1  0.15  0.0  0.0  1.0

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