data_Li2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.19
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiMo
_chemical_formula_sum   'Li2 Ti1 Mo1'
_cell_volume   63.18
_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  0.48  0.1  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.48  0.0  0.54  1.0
  Mo  Mo2  1  0.0  0.1  0.54  1.0

data_Li2TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.19
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiMo
_chemical_formula_sum   'Li2 Ti1 Mo1'
_cell_volume   63.18
_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
  Li  Li1  1  0.48  0.1  0.0  1.0
  Ti  Ti2  1  0.48  0.0  0.54  1.0
  Mo  Mo3  1  0.0  0.1  0.54  1.0

Li Li Ti Mo
Li Li Ti Mo 0 1 o o o 0 1 + o o 2 3 o o o 2 3 + o o 