data_HfCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.83
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   91.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuRu2
_chemical_formula_sum   'Hf1 Cu1 Ru2'
_cell_volume   60.42
_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  Hf1  1  0.31  0.91  0.08  1.0
  Cu  Cu0  1  0.82  0.0  0.67  1.0
  Ru  Ru2  1  1.0  0.0  0.12  1.0
  Ru  Ru3  1  0.44  0.91  0.31  1.0

data_HfCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.83
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   91.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuRu2
_chemical_formula_sum   'Hf1 Cu1 Ru2'
_cell_volume   60.42
_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  0.31  0.91  0.08  1.0
  Cu  Cu1  1  0.82  0.0  0.67  1.0
  Ru  Ru2  1  0.44  0.91  0.31  1.0
  Ru  Ru3  1  1.0  0.0  0.12  1.0

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