data_Hf3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ru
_chemical_formula_sum   'Hf6 Ru2'
_cell_volume   158.44
_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  0.92  0.48  1.0
  Hf  Hf1  1  0.14  0.51  0.16  1.0
  Hf  Hf2  1  0.47  0.47  0.48  1.0
  Hf  Hf3  1  0.67  0.96  0.16  1.0
  Hf  Hf4  1  0.53  0.47  0.48  1.0
  Hf  Hf5  1  0.61  0.96  0.16  1.0
  Ru  Ru6  1  0.14  0.81  0.48  1.0
  Ru  Ru7  1  0.0  0.62  0.16  1.0

data_Hf3Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.64
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Ru
_chemical_formula_sum   'Hf6 Ru2'
_cell_volume   158.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.16  0.4  0.26  1.0
  Hf  Hf1  2  0.16  0.46  0.26  1.0
  Hf  Hf2  2  0.16  0.93  0.71  1.0
  Ru  Ru3  2  0.16  0.07  0.59  1.0

Hf Hf Hf Hf Hf Hf Ru Ru