data_Li2HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   2.9
_cell_angle_alpha   103.42
_cell_angle_beta   103.42
_cell_angle_gamma   122.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfAu
_chemical_formula_sum   'Li2 Hf1 Au1'
_cell_volume   75.22
_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  0.73  0.6  0.27  1.0
  Li  Li3  1  0.73  0.4  0.27  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.85  0.0  0.0  1.0

data_Li2HfAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.0
_cell_length_c   5.93
_cell_angle_alpha   114.5
_cell_angle_beta   103.42
_cell_angle_gamma   91.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfAu
_chemical_formula_sum   'Li2 Hf1 Au1'
_cell_volume   75.22
_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  0.67  0.4  0.13  1.0
  Li  Li1  1  0.87  0.6  0.33  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.0  0.85  1.0

Li Li Hf Au