data_La2HfRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfRe
_chemical_formula_sum   'La2 Hf1 Re1'
_cell_volume   102.9
_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  0.75  0.39  1.0
  La  La2  1  0.75  0.75  0.98  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.18  1.0

data_La2HfRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2HfRe
_chemical_formula_sum   'La4 Hf2 Re2'
_cell_volume   205.79
_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  0.25  0.5  0.39  1.0
  La  La1  2  0.25  0.5  0.98  1.0
  Hf  Hf2  2  0.0  0.0  0.0  1.0
  Re  Re3  2  0.0  0.0  0.18  1.0

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