data_HfAlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   147.5
_cell_angle_beta   147.5
_cell_angle_gamma   46.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlRu
_chemical_formula_sum   'Hf1 Al1 Ru1'
_cell_volume   50.07
_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  0.0  0.0  0.28  1.0
  Al  Al0  1  0.0  0.0  0.25  1.0
  Ru  Ru2  1  0.0  0.0  0.72  1.0

data_HfAlRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   113.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfAlRu
_chemical_formula_sum   'Hf2 Al2 Ru2'
_cell_volume   100.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.28  0.0  0.28  1.0
  Al  Al1  2  0.25  0.0  0.25  1.0
  Ru  Ru2  2  0.22  0.5  0.72  1.0

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