data_Li2TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.51
_cell_angle_alpha   113.8
_cell_angle_beta   113.8
_cell_angle_gamma   40.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiSe
_chemical_formula_sum   'Li2 Ti1 Se1'
_cell_volume   75.62
_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  0.74  0.0  0.97  1.0
  Li  Li1  1  0.77  0.0  0.21  1.0
  Ti  Ti3  1  0.31  0.0  0.15  1.0
  Se  Se2  1  0.92  0.0  0.12  1.0

data_Li2TiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.85
_cell_length_c   5.51
_cell_angle_alpha   113.8
_cell_angle_beta   90.0
_cell_angle_gamma   110.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiSe
_chemical_formula_sum   'Li2 Ti1 Se1'
_cell_volume   75.62
_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  0.23  0.79  1.0
  Li  Li1  1  0.0  0.26  0.03  1.0
  Ti  Ti2  1  0.0  0.69  0.85  1.0
  Se  Se3  1  0.0  0.08  0.88  1.0

Li Li Ti Se
Li Li Ti Se 0 3 o o + 1 3 o o o 1 2 o o o 2 3 - o o 