data_LiTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.4
_cell_angle_alpha   113.8
_cell_angle_beta   113.8
_cell_angle_gamma   36.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Se
_chemical_formula_sum   'Li1 Ti2 Se1'
_cell_volume   63.79
_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  0.8  0.0  0.89  1.0
  Ti  Ti2  1  0.15  0.0  0.08  1.0
  Ti  Ti3  1  0.1  0.0  0.0  1.0
  Se  Se1  1  0.01  0.0  0.01  1.0

data_LiTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.4
_cell_length_c   5.21
_cell_angle_alpha   113.8
_cell_angle_beta   108.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Se
_chemical_formula_sum   'Li1 Ti2 Se1'
_cell_volume   63.79
_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  0.89  0.8  1.0
  Ti  Ti1  1  0.0  0.0  0.1  1.0
  Ti  Ti2  1  0.0  0.08  0.15  1.0
  Se  Se3  1  0.0  0.01  0.01  1.0

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