data_HfRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   145.27
_cell_angle_beta   128.25
_cell_angle_gamma   63.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Ru
_chemical_formula_sum   'Hf1 Re2 Ru1'
_cell_volume   64.38
_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  0.3  0.25  1.0
  Re  Re1  1  0.0  0.0  0.07  1.0
  Re  Re2  1  0.57  0.0  0.17  1.0
  Ru  Ru3  1  0.0  0.0  0.43  1.0

data_HfRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.59
_cell_length_c   5.26
_cell_angle_alpha   115.88
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Ru
_chemical_formula_sum   'Hf1 Re2 Ru1'
_cell_volume   64.38
_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  0.75  0.04  0.04  1.0
  Re  Re1  1  0.4  0.83  0.4  1.0
  Re  Re2  1  0.93  0.93  0.93  1.0
  Ru  Ru3  1  0.57  0.57  0.57  1.0

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