data_BaLi2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Cd
_chemical_formula_sum   'Ba1 Li2 Cd1'
_cell_volume   134.91
_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
  Ba  Ba0  1  0.53  0.53  0.0  1.0
  Li  Li2  1  0.0  0.53  0.64  1.0
  Li  Li3  1  0.53  0.0  0.64  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaLi2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLi2Cd
_chemical_formula_sum   'Ba2 Li4 Cd2'
_cell_volume   269.81
_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
  Ba  Ba0  2  0.03  0.5  0.0  1.0
  Li  Li1  4  0.26  0.26  0.64  1.0
  Cd  Cd2  2  0.0  0.0  0.0  1.0

Ba Li Li Cd
Ba Li Li Cd 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o - 0 1 + o - 0 2 o o - 0 2 o + - 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + 