data_Li2HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   2.79
_cell_angle_alpha   101.03
_cell_angle_beta   101.03
_cell_angle_gamma   118.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfMg
_chemical_formula_sum   'Li2 Hf1 Mg1'
_cell_volume   84.68
_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  0.38  0.29  1.0
  Li  Li2  1  0.04  0.62  0.29  1.0
  Hf  Hf0  1  0.12  0.0  0.0  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   2.79
_cell_length_b   5.81
_cell_length_c   6.1
_cell_angle_alpha   117.24
_cell_angle_beta   101.03
_cell_angle_gamma   94.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfMg
_chemical_formula_sum   'Li2 Hf1 Mg1'
_cell_volume   84.68
_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  0.38  0.42  1.0
  Li  Li1  1  0.92  0.62  0.66  1.0
  Hf  Hf2  1  -0.0  0.0  0.12  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 o 