data_LiHf2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.89
_cell_angle_alpha   109.38
_cell_angle_beta   109.38
_cell_angle_gamma   32.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Au
_chemical_formula_sum   'Li1 Hf2 Au1'
_cell_volume   79.84
_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  Hf1  1  0.02  0.0  0.23  1.0
  Hf  Hf2  1  0.28  0.0  0.36  1.0
  Au  Au0  1  0.65  0.0  0.29  1.0

data_LiHf2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.89
_cell_length_c   5.72
_cell_angle_alpha   109.38
_cell_angle_beta   106.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Au
_chemical_formula_sum   'Li1 Hf2 Au1'
_cell_volume   79.84
_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  0.23  0.02  1.0
  Hf  Hf2  1  0.0  0.36  0.28  1.0
  Au  Au3  1  0.0  0.29  0.65  1.0

Li Hf Hf Au
Li Hf Hf Au 0 1 o o o 1 2 o o o 1 3 - o o 2 3 o o o 