data_Li2HfZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.15
_cell_angle_alpha   97.59
_cell_angle_beta   97.59
_cell_angle_gamma   31.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfZn
_chemical_formula_sum   'Li2 Hf1 Zn1'
_cell_volume   69.83
_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  Li1  1  0.0  0.0  0.94  1.0
  Li  Li2  1  0.07  0.0  0.17  1.0
  Hf  Hf0  1  0.54  0.0  0.55  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_Li2HfZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.09
_cell_length_c   5.15
_cell_angle_alpha   97.59
_cell_angle_beta   90.0
_cell_angle_gamma   105.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfZn
_chemical_formula_sum   'Li2 Hf1 Zn1'
_cell_volume   69.83
_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  0.93  0.83  1.0
  Li  Li1  1  0.0  1.0  0.06  1.0
  Hf  Hf2  1  0.0  0.46  0.45  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

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