data_BaHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   3.56
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf
_chemical_formula_sum   'Ba2 Hf2'
_cell_volume   148.4
_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
  Ba  Ba0  1  0.86  0.0  0.58  1.0
  Ba  Ba1  1  0.29  0.0  0.52  1.0
  Hf  Hf2  1  0.86  0.78  0.61  1.0
  Hf  Hf3  1  0.29  0.78  0.49  1.0

data_BaHf
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.15
_cell_length_b   3.56
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BaHf
_chemical_formula_sum   'Ba2 Hf2'
_cell_volume   148.4
_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
  Ba  Ba0  2  0.21  0.0  0.47  1.0
  Hf  Hf1  2  0.21  0.78  0.44  1.0

Ba Ba Hf Hf
Ba Ba Hf Hf 0 2 o - o 1 3 o - o 