data_Hf2ReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47
_cell_length_b   9.47
_cell_length_c   9.47
_cell_angle_alpha   18.1
_cell_angle_beta   18.1
_cell_angle_gamma   18.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReRu
_chemical_formula_sum   'Hf2 Re1 Ru1'
_cell_volume   71.61
_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  0.15  1.0
  Hf  Hf1  1  0.0  0.0  0.89  1.0
  Re  Re2  1  0.0  0.0  0.78  1.0
  Ru  Ru3  1  0.0  0.0  0.09  1.0

data_Hf2ReRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ReRu
_chemical_formula_sum   'Hf4 Re2 Ru2'
_cell_volume   143.22
_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  0.11  1.0
  Hf  Hf1  2  0.0  0.0  0.85  1.0
  Re  Re2  2  0.0  0.0  0.22  1.0
  Ru  Ru3  2  0.0  0.0  0.91  1.0

Hf Hf Re Ru
Hf Hf Re Ru 0 3 o o o 1 2 o o o 