data_LiHf2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   3.08
_cell_angle_alpha   103.76
_cell_angle_beta   103.76
_cell_angle_gamma   118.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Sb
_chemical_formula_sum   'Li1 Hf2 Sb1'
_cell_volume   85.06
_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  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.8  0.43  0.36  1.0
  Hf  Hf1  1  0.8  0.57  0.36  1.0
  Sb  Sb3  1  0.04  0.0  0.0  1.0

data_LiHf2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.38
_cell_length_c   5.98
_cell_angle_alpha   116.06
_cell_angle_beta   103.76
_cell_angle_gamma   92.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Sb
_chemical_formula_sum   'Li1 Hf2 Sb1'
_cell_volume   85.06
_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  0.79  0.43  0.23  1.0
  Hf  Hf2  1  0.93  0.57  0.37  1.0
  Sb  Sb3  1  0.0  0.0  0.04  1.0

Li Hf Hf Sb
Li Hf Hf Sb 0 3 o o o 1 2 o o o 