data_BaLi2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   3.79
_cell_angle_alpha   105.1
_cell_angle_beta   105.1
_cell_angle_gamma   117.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Cd
_chemical_formula_sum   'Ba1 Li2 Cd1'
_cell_volume   125.95
_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  0.42  0.0  0.0  1.0
  Li  Li2  1  0.76  0.19  0.64  1.0
  Li  Li3  1  0.76  0.81  0.64  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaLi2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.93
_cell_length_c   6.57
_cell_angle_alpha   115.7
_cell_angle_beta   105.1
_cell_angle_gamma   93.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Cd
_chemical_formula_sum   'Ba1 Li2 Cd1'
_cell_volume   125.95
_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  -0.0  0.0  0.42  1.0
  Li  Li1  1  0.45  0.81  0.57  1.0
  Li  Li2  1  0.83  0.19  0.96  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

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