data_La2HfTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77
_cell_length_b   10.77
_cell_length_c   10.77
_cell_angle_alpha   18.15
_cell_angle_beta   18.15
_cell_angle_gamma   18.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfTi
_chemical_formula_sum   'La2 Hf1 Ti1'
_cell_volume   105.89
_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
  La  La1  1  0.0  0.0  0.72  1.0
  La  La2  1  0.0  0.0  0.05  1.0
  Hf  Hf0  1  0.0  0.0  0.88  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_La2HfTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   3.4
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2HfTi
_chemical_formula_sum   'La4 Hf2 Ti2'
_cell_volume   211.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  -0.0  0.0  0.95  1.0
  La  La1  2  -0.0  0.0  0.28  1.0
  Hf  Hf2  2  -0.0  0.0  0.12  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0

La La Hf Ti
La La Hf Ti 0 2 o o o 1 3 o o o 2 3 o o + 