data_HfRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu3
_chemical_formula_sum   'Hf2 Ru6'
_cell_volume   123.69
_cell_formula_units_Z   2
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  0.83  0.64  0.34  1.0
  Hf  Hf1  1  0.0  0.27  0.11  1.0
  Ru  Ru2  1  0.0  0.62  0.34  1.0
  Ru  Ru3  1  0.83  0.29  0.11  1.0
  Ru  Ru4  1  0.43  0.1  0.34  1.0
  Ru  Ru5  1  0.4  0.81  0.11  1.0
  Ru  Ru6  1  0.57  0.1  0.34  1.0
  Ru  Ru7  1  0.26  0.81  0.11  1.0

data_HfRu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfRu3
_chemical_formula_sum   'Hf2 Ru6'
_cell_volume   123.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.11  0.42  0.18  1.0
  Ru  Ru1  2  0.11  0.02  0.64  1.0
  Ru  Ru2  2  0.11  0.15  0.64  1.0
  Ru  Ru3  2  0.11  0.58  0.16  1.0

Hf Hf Ru Ru Ru Ru Ru Ru