data_LiTi2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.99
_cell_angle_alpha   101.15
_cell_angle_beta   101.15
_cell_angle_gamma   32.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Cu
_chemical_formula_sum   'Li1 Ti2 Cu1'
_cell_volume   61.29
_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  Li1  1  0.82  0.0  0.24  1.0
  Ti  Ti2  1  0.22  0.0  0.03  1.0
  Ti  Ti3  1  0.52  0.0  0.61  1.0
  Cu  Cu0  1  0.1  0.0  0.46  1.0

data_LiTi2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.83
_cell_length_c   4.99
_cell_angle_alpha   101.15
_cell_angle_beta   90.0
_cell_angle_gamma   106.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Cu
_chemical_formula_sum   'Li1 Ti2 Cu1'
_cell_volume   61.29
_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  0.18  0.76  1.0
  Ti  Ti1  1  0.0  0.48  0.39  1.0
  Ti  Ti2  1  0.0  0.78  0.97  1.0
  Cu  Cu3  1  0.0  0.9  0.54  1.0

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