data_Ba2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   155.56
_cell_angle_beta   155.56
_cell_angle_gamma   34.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Hf
_chemical_formula_sum   'Ba2 Hf1'
_cell_volume   122.13
_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  0.0  0.02  1.0
  Ba  Ba1  1  0.0  0.0  0.04  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0

data_Ba2Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Hf
_chemical_formula_sum   'Ba4 Hf2'
_cell_volume   244.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.96  1.0
  Ba  Ba1  2  0.0  0.0  0.98  1.0
  Hf  Hf2  2  0.0  0.0  0.0  1.0

Ba Ba Hf
Ba Ba Hf 0 2 o o o 0 1 o o o 