data_HfReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   144.19
_cell_angle_beta   127.43
_cell_angle_gamma   65.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReRu2
_chemical_formula_sum   'Hf1 Re1 Ru2'
_cell_volume   63.47
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.36  1.0
  Ru  Ru2  1  0.59  0.0  0.27  1.0
  Ru  Ru3  1  0.0  0.29  0.08  1.0

data_HfReRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.58
_cell_length_c   5.17
_cell_angle_alpha   116.29
_cell_angle_beta   107.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReRu2
_chemical_formula_sum   'Hf1 Re1 Ru2'
_cell_volume   63.47
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.36  0.36  1.0
  Ru  Ru2  1  0.0  0.27  0.68  1.0
  Ru  Ru3  1  0.71  0.79  0.79  1.0

Hf Re Ru Ru