data_La2HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   135.37
_cell_angle_beta   135.37
_cell_angle_gamma   64.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfFe
_chemical_formula_sum   'La2 Hf1 Fe1'
_cell_volume   94.73
_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  La2  1  0.0  0.2  0.44  1.0
  La  La3  1  0.2  0.0  0.44  1.0
  Hf  Hf1  1  0.0  0.0  0.89  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_La2HfFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   122.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2HfFe
_chemical_formula_sum   'La4 Hf2 Fe2'
_cell_volume   189.47
_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  4  0.16  0.4  0.76  1.0
  Hf  Hf1  2  0.11  0.0  0.11  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

La La Hf Fe