data_La2YHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   3.37
_cell_angle_alpha   103.34
_cell_angle_beta   103.34
_cell_angle_gamma   119.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YHf
_chemical_formula_sum   'La2 Y1 Hf1'
_cell_volume   121.68
_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
  La  La1  1  0.96  0.06  0.5  1.0
  La  La2  1  0.96  0.94  0.5  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.45  0.0  0.0  1.0

data_La2YHf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   6.14
_cell_length_c   6.82
_cell_angle_alpha   116.21
_cell_angle_beta   103.34
_cell_angle_gamma   92.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YHf
_chemical_formula_sum   'La2 Y1 Hf1'
_cell_volume   121.68
_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
  La  La0  1  0.44  0.94  0.9  1.0
  La  La1  1  0.56  0.06  0.02  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.0  0.0  0.45  1.0

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