data_La2HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   4.75
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfSc
_chemical_formula_sum   'La2 Hf1 Sc1'
_cell_volume   116.7
_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  0.75  0.38  0.24  1.0
  La  La2  1  0.75  0.38  0.79  1.0
  Hf  Hf0  1  0.0  0.0  0.51  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_La2HfSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.75
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfSc
_chemical_formula_sum   'La2 Hf1 Sc1'
_cell_volume   116.7
_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  0.75  0.38  0.24  1.0
  La  La1  1  0.75  0.38  0.79  1.0
  Hf  Hf2  1  0.0  0.0  0.51  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

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