data_LiTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCu2
_chemical_formula_sum   'Li1 Ti1 Cu2'
_cell_volume   54.2
_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  0.0  0.0  0.74  1.0
  Cu  Cu0  1  0.35  0.35  0.64  1.0
  Cu  Cu1  1  0.35  0.35  0.85  1.0

data_LiTiCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTiCu2
_chemical_formula_sum   'Li2 Ti2 Cu4'
_cell_volume   108.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.74  1.0
  Cu  Cu2  2  0.35  0.0  0.64  1.0
  Cu  Cu3  2  0.35  0.0  0.85  1.0

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