data_HfSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.22
_cell_angle_alpha   109.68
_cell_angle_beta   109.68
_cell_angle_gamma   36.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiRu2
_chemical_formula_sum   'Hf1 Si1 Ru2'
_cell_volume   60.29
_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  0.23  0.0  0.05  1.0
  Si  Si3  1  0.99  0.0  0.79  1.0
  Ru  Ru1  1  0.55  0.0  0.84  1.0
  Ru  Ru2  1  0.91  0.0  0.17  1.0

data_HfSiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.22
_cell_length_c   5.06
_cell_angle_alpha   109.68
_cell_angle_beta   108.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiRu2
_chemical_formula_sum   'Hf1 Si1 Ru2'
_cell_volume   60.29
_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  0.05  0.23  1.0
  Si  Si1  1  0.0  0.79  0.99  1.0
  Ru  Ru2  1  0.0  0.17  0.91  1.0
  Ru  Ru3  1  0.0  0.84  0.55  1.0

Hf Si Ru Ru
Hf Si Ru Ru 0 1 - o - 0 2 o o - 0 3 - o o 1 2 o o o 1 3 o o + 2 3 o o + 