data_HfRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31
_cell_length_b   9.31
_cell_length_c   9.31
_cell_angle_alpha   17.31
_cell_angle_beta   17.31
_cell_angle_gamma   17.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu3
_chemical_formula_sum   'Hf1 Ru3'
_cell_volume   62.32
_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  0.0  0.0  0.75  1.0
  Ru  Ru1  1  0.0  0.0  0.02  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.48  1.0

data_HfRu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   2.8
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRu3
_chemical_formula_sum   'Hf2 Ru6'
_cell_volume   124.63
_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  -0.0  0.0  0.25  1.0
  Ru  Ru1  2  -0.0  0.0  0.0  1.0
  Ru  Ru2  2  -0.0  0.0  0.98  1.0
  Ru  Ru3  2  0.0  0.0  0.52  1.0

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