data_BaHf2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   7.47
_cell_angle_alpha   108.33
_cell_angle_beta   108.33
_cell_angle_gamma   42.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ru
_chemical_formula_sum   'Ba1 Hf2 Ru1'
_cell_volume   118.62
_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  0.94  0.0  0.9  1.0
  Hf  Hf1  1  0.96  0.0  0.33  1.0
  Hf  Hf2  1  0.24  0.0  0.68  1.0
  Ru  Ru3  1  0.92  0.0  0.66  1.0

data_BaHf2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.01
_cell_length_c   7.47
_cell_angle_alpha   108.33
_cell_angle_beta   90.0
_cell_angle_gamma   111.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ru
_chemical_formula_sum   'Ba1 Hf2 Ru1'
_cell_volume   118.62
_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  0.0  0.06  0.1  1.0
  Hf  Hf1  1  0.0  0.04  0.67  1.0
  Hf  Hf2  1  0.0  0.76  0.32  1.0
  Ru  Ru3  1  0.0  0.08  0.34  1.0

Ba Hf Hf Ru