data_LiLa2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   146.99
_cell_angle_beta   126.79
_cell_angle_gamma   64.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Hf
_chemical_formula_sum   'Li1 La2 Hf1'
_cell_volume   110.51
_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  Li3  1  0.0  0.0  0.0  1.0
  La  La1  1  0.8  0.0  0.56  1.0
  La  La2  1  0.0  0.84  0.82  1.0
  Hf  Hf0  1  0.0  0.0  0.38  1.0

data_LiLa2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.69
_cell_length_c   6.35
_cell_angle_alpha   116.6
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Hf
_chemical_formula_sum   'Li1 La2 Hf1'
_cell_volume   110.51
_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  0.0  0.0  1.0
  La  La1  1  0.18  0.02  0.02  1.0
  La  La2  1  0.24  0.44  0.24  1.0
  Hf  Hf3  1  0.62  0.62  0.62  1.0

Li La La Hf