data_LiTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   131.62
_cell_angle_beta   131.62
_cell_angle_gamma   70.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCu2
_chemical_formula_sum   'Li1 Ti1 Cu2'
_cell_volume   53.76
_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  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.89  0.0  0.88  1.0
  Cu  Cu0  1  0.0  0.0  0.76  1.0
  Cu  Cu1  1  0.0  0.89  0.88  1.0

data_LiTiCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.61
_cell_angle_alpha   114.19
_cell_angle_beta   114.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCu2
_chemical_formula_sum   'Li1 Ti1 Cu2'
_cell_volume   53.76
_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
  Ti  Ti1  1  0.12  0.0  0.01  1.0
  Cu  Cu2  1  0.01  0.89  0.01  1.0
  Cu  Cu3  1  0.24  0.0  0.24  1.0

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