data_HfZrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrRu
_chemical_formula_sum   'Hf1 Zr1 Ru1'
_cell_volume   57.01
_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  0.28  0.32  0.14  1.0
  Zr  Zr2  1  0.0  0.0  0.98  1.0
  Ru  Ru1  1  0.0  0.63  0.05  1.0

data_HfZrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrRu
_chemical_formula_sum   'Hf1 Zr1 Ru1'
_cell_volume   57.01
_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  0.14  0.28  0.32  1.0
  Zr  Zr1  1  0.98  0.0  0.0  1.0
  Ru  Ru2  1  0.05  0.0  0.63  1.0

Hf Zr Ru
Hf Zr Ru 0 1 o o - 1 2 o - + 