data_Li2Al2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   149.52
_cell_angle_beta   149.52
_cell_angle_gamma   43.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Al2Cd
_chemical_formula_sum   'Li2 Al2 Cd1'
_cell_volume   94.52
_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  0.0  0.0  0.94  1.0
  Li  Li4  1  0.0  0.0  0.36  1.0
  Al  Al0  1  0.0  0.88  0.33  1.0
  Al  Al1  1  0.88  0.0  0.33  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0

data_Li2Al2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   111.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2Al2Cd
_chemical_formula_sum   'Li4 Al4 Cd2'
_cell_volume   189.05
_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  0.06  1.0
  Li  Li1  2  0.0  0.0  0.64  1.0
  Al  Al2  4  0.44  0.44  0.56  1.0
  Cd  Cd3  2  0.0  0.0  0.0  1.0

Li Li Al Al Cd
Li Li Al Al Cd 0 4 o o + 1 3 - o o 1 2 o - o 2 3 - + o 