data_Li2HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   137.36
_cell_angle_beta   137.36
_cell_angle_gamma   61.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfAu
_chemical_formula_sum   'Li2 Hf1 Au1'
_cell_volume   73.23
_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  0.98  0.0  0.34  1.0
  Li  Li3  1  0.0  0.98  0.34  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.67  1.0

data_Li2HfAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   120.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2HfAu
_chemical_formula_sum   'Li4 Hf2 Au2'
_cell_volume   146.46
_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
  Li  Li0  4  0.01  0.99  0.36  1.0
  Hf  Hf1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.67  1.0

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