data_LiHfCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.04
_cell_angle_alpha   96.08
_cell_angle_beta   96.08
_cell_angle_gamma   33.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfCd2
_chemical_formula_sum   'Li1 Hf1 Cd2'
_cell_volume   83.94
_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  0.0  1.0
  Hf  Hf2  1  0.47  0.0  0.0  1.0
  Cd  Cd0  1  0.04  0.0  0.41  1.0
  Cd  Cd1  1  0.9  0.0  0.6  1.0

data_LiHfCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.02
_cell_length_c   6.04
_cell_angle_alpha   96.08
_cell_angle_beta   90.0
_cell_angle_gamma   106.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfCd2
_chemical_formula_sum   'Li1 Hf1 Cd2'
_cell_volume   83.94
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.53  1.0  1.0
  Cd  Cd2  1  0.0  0.1  0.4  1.0
  Cd  Cd3  1  0.0  0.96  0.59  1.0

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