data_LiCdCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.28
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   100.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCdCu2
_chemical_formula_sum   'Li1 Cd1 Cu2'
_cell_volume   59.07
_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  Li3  1  0.98  0.0  0.42  1.0
  Cd  Cd0  1  0.99  0.14  0.81  1.0
  Cu  Cu1  1  0.63  0.0  0.12  1.0
  Cu  Cu2  1  0.82  0.14  0.25  1.0

data_LiCdCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.28
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   100.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCdCu2
_chemical_formula_sum   'Li1 Cd1 Cu2'
_cell_volume   59.07
_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  0.98  0.0  0.42  1.0
  Cd  Cd1  1  0.99  0.14  0.81  1.0
  Cu  Cu2  1  0.63  0.0  0.12  1.0
  Cu  Cu3  1  0.82  0.14  0.25  1.0

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