data_La3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   5.83
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Hf
_chemical_formula_sum   'La3 Hf1'
_cell_volume   127.89
_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  0.78  0.0  0.92  1.0
  La  La2  1  0.0  0.92  0.09  1.0
  La  La3  1  0.0  0.0  0.26  1.0
  Hf  Hf0  1  0.78  0.92  0.01  1.0

data_La3Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.83
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Hf
_chemical_formula_sum   'La3 Hf1'
_cell_volume   127.89
_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  La0  1  -0.0  0.92  0.09  1.0
  La  La1  1  0.0  0.0  0.26  1.0
  La  La2  1  0.78  0.0  0.92  1.0
  Hf  Hf3  1  0.78  0.92  0.01  1.0

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