data_Li2MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.63
_cell_angle_alpha   94.99
_cell_angle_beta   94.99
_cell_angle_gamma   30.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgTi
_chemical_formula_sum   'Li2 Mg1 Ti1'
_cell_volume   74.97
_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  0.01  0.0  0.01  1.0
  Li  Li1  1  0.29  0.0  0.39  1.0
  Mg  Mg2  1  0.7  0.0  0.81  1.0
  Ti  Ti3  1  0.08  0.0  0.2  1.0

data_Li2MgTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   5.13
_cell_length_c   5.63
_cell_angle_alpha   94.99
_cell_angle_beta   90.0
_cell_angle_gamma   105.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgTi
_chemical_formula_sum   'Li2 Mg1 Ti1'
_cell_volume   74.97
_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  0.71  0.61  1.0
  Li  Li1  1  0.0  0.99  0.99  1.0
  Mg  Mg2  1  0.0  0.3  0.19  1.0
  Ti  Ti3  1  0.0  0.92  0.8  1.0

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