data_Li2TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCu
_chemical_formula_sum   'Li2 Ti1 Cu1'
_cell_volume   59.68
_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  0.41  0.0  0.91  1.0
  Li  Li2  1  0.41  0.0  0.59  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.75  1.0

data_Li2TiCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCu
_chemical_formula_sum   'Li2 Ti1 Cu1'
_cell_volume   59.68
_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  0.41  0.0  0.59  1.0
  Li  Li1  1  0.41  0.0  0.91  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.75  1.0

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