data_LaHf2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.22
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Ru
_chemical_formula_sum   'La1 Hf2 Ru1'
_cell_volume   94.37
_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  0.66  0.11  0.46  1.0
  Hf  Hf0  1  0.66  0.11  0.53  1.0
  Hf  Hf1  1  0.0  0.0  0.3  1.0
  Ru  Ru3  1  0.0  0.0  0.58  1.0

data_LaHf2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.22
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Ru
_chemical_formula_sum   'La1 Hf2 Ru1'
_cell_volume   94.37
_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  0.66  0.11  0.46  1.0
  Hf  Hf1  1  0.0  0.0  0.3  1.0
  Hf  Hf2  1  0.66  0.11  0.53  1.0
  Ru  Ru3  1  0.0  0.0  0.58  1.0

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