data_Li2HfRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.48
_cell_angle_alpha   96.98
_cell_angle_beta   96.98
_cell_angle_gamma   32.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfRe
_chemical_formula_sum   'Li2 Hf1 Re1'
_cell_volume   68.33
_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  0.62  0.0  0.29  1.0
  Li  Li2  1  0.78  0.0  0.13  1.0
  Hf  Hf0  1  0.87  0.0  0.53  1.0
  Re  Re3  1  0.38  0.0  0.64  1.0

data_Li2HfRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.86
_cell_length_c   5.48
_cell_angle_alpha   96.98
_cell_angle_beta   90.0
_cell_angle_gamma   106.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfRe
_chemical_formula_sum   'Li2 Hf1 Re1'
_cell_volume   68.33
_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  0.22  0.87  1.0
  Li  Li1  1  0.0  0.38  0.71  1.0
  Hf  Hf2  1  0.0  0.13  0.47  1.0
  Re  Re3  1  0.0  0.62  0.36  1.0

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