data_Li2HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   5.02
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   95.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfMg
_chemical_formula_sum   'Li2 Hf1 Mg1'
_cell_volume   82.11
_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  0.04  0.51  0.32  1.0
  Li  Li2  1  0.22  0.51  0.49  1.0
  Hf  Hf0  1  0.13  0.0  0.91  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_Li2HfMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.02
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   95.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfMg
_chemical_formula_sum   'Li2 Hf1 Mg1'
_cell_volume   82.11
_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  0.04  0.51  0.32  1.0
  Li  Li1  1  0.22  0.51  0.49  1.0
  Hf  Hf2  1  0.13  0.0  0.91  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

Li Li Hf Mg
Li Li Hf Mg 0 1 o o o 2 3 o o + 