data_LiMgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.79
_cell_angle_alpha   101.34
_cell_angle_beta   101.34
_cell_angle_gamma   30.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgTi2
_chemical_formula_sum   'Li1 Mg1 Ti2'
_cell_volume   72.04
_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  0.85  0.0  0.35  1.0
  Ti  Ti2  1  0.96  0.0  0.48  1.0
  Ti  Ti3  1  0.74  0.0  0.21  1.0

data_LiMgTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.79
_cell_length_c   5.53
_cell_angle_alpha   101.34
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgTi2
_chemical_formula_sum   'Li1 Mg1 Ti2'
_cell_volume   72.04
_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  0.0  0.35  0.85  1.0
  Ti  Ti2  1  0.0  0.21  0.74  1.0
  Ti  Ti3  1  0.0  0.48  0.96  1.0

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