data_Hf4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   94.66
_cell_angle_beta   94.66
_cell_angle_gamma   146.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ru
_chemical_formula_sum   'Hf4 Ru1'
_cell_volume   100.59
_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  0.17  0.67  0.64  1.0
  Hf  Hf1  1  0.74  0.24  0.0  1.0
  Hf  Hf2  1  0.58  0.74  0.0  1.0
  Hf  Hf3  1  0.33  0.17  0.64  1.0
  Ru  Ru4  1  0.0  0.0  0.0  1.0

data_Hf4Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   85.34
_cell_angle_beta   73.45
_cell_angle_gamma   73.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ru
_chemical_formula_sum   'Hf4 Ru1'
_cell_volume   100.59
_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  0.17  0.16  0.36  1.0
  Hf  Hf1  1  0.24  0.5  0.0  1.0
  Hf  Hf2  1  0.67  0.5  0.36  1.0
  Hf  Hf3  1  0.74  0.84  0.0  1.0
  Ru  Ru4  1  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Ru
Hf Hf Hf Hf Ru 0 3 o + o 0 1 o + + 1 3 o o - 1 4 + o o 1 2 o - o 2 4 + + o 2 3 o o - 3 4 o o + 