data_BaHf2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.46
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   93.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ru
_chemical_formula_sum   'Ba1 Hf2 Ru1'
_cell_volume   97.59
_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
  Ba  Ba0  1  0.74  0.0  0.31  1.0
  Hf  Hf1  1  0.18  0.73  0.16  1.0
  Hf  Hf2  1  0.59  0.73  0.45  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaHf2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.46
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   93.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ru
_chemical_formula_sum   'Ba1 Hf2 Ru1'
_cell_volume   97.59
_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
  Ba  Ba0  1  0.74  0.0  0.31  1.0
  Hf  Hf1  1  0.18  0.73  0.16  1.0
  Hf  Hf2  1  0.59  0.73  0.45  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Hf Hf Ru