data_HfReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   128.16
_cell_angle_beta   128.16
_cell_angle_gamma   76.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReRu2
_chemical_formula_sum   'Hf1 Re1 Ru2'
_cell_volume   63.05
_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  0.71  1.0
  Ru  Ru2  1  0.0  0.06  0.85  1.0
  Ru  Ru3  1  0.06  0.0  0.85  1.0

data_HfReRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   128.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfReRu2
_chemical_formula_sum   'Hf2 Re2 Ru4'
_cell_volume   126.1
_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
  Hf  Hf0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.71  1.0
  Ru  Ru2  4  0.47  0.47  0.79  1.0

Hf Re Ru Ru