data_HfRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   47.47
_cell_angle_beta   47.47
_cell_angle_gamma   47.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu
_chemical_formula_sum   'Hf2 Ru2'
_cell_volume   78.22
_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  0.51  1.0
  Hf  Hf1  1  0.0  0.0  0.83  1.0
  Ru  Ru2  1  0.0  0.0  0.27  1.0
  Ru  Ru3  1  0.0  0.0  0.07  1.0

data_HfRu
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.53
_cell_length_b   4.35
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   117.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   HfRu
_chemical_formula_sum   'Hf4 Ru4'
_cell_volume   156.45
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.0  0.34  1.0
  Ru  Ru1  4  0.0  0.0  0.1  1.0

Hf Hf Ru Ru