data_HfRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   7.53
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu2
_chemical_formula_sum   'Hf2 Ru4'
_cell_volume   94.98
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.46  0.76  0.17  1.0
  Ru  Ru2  1  0.59  0.54  0.0  1.0
  Ru  Ru3  1  0.87  0.3  0.17  1.0
  Ru  Ru4  1  0.04  0.22  0.17  1.0
  Ru  Ru5  1  0.32  0.99  0.0  1.0

data_HfRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.33
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu2
_chemical_formula_sum   'Hf2 Ru4'
_cell_volume   94.98
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.54  0.83  0.24  1.0
  Ru  Ru2  1  0.13  0.83  0.7  1.0
  Ru  Ru3  1  0.41  0.0  0.46  1.0
  Ru  Ru4  1  0.68  0.0  0.01  1.0
  Ru  Ru5  1  0.96  0.83  0.78  1.0

Hf Hf Ru Ru Ru Ru
Hf Hf Ru Ru Ru Ru 0 5 o - o 1 5 o o o 1 2 o o o 2 3 o o o 3 4 + o o 