data_BaHfPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   155.61
_cell_angle_beta   155.61
_cell_angle_gamma   34.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfPb
_chemical_formula_sum   'Ba1 Hf1 Pb1'
_cell_volume   93.97
_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  0.07  1.0
  Hf  Hf1  1  0.0  0.0  0.91  1.0
  Pb  Pb2  1  0.0  0.0  0.67  1.0

data_BaHfPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfPb
_chemical_formula_sum   'Ba2 Hf2 Pb2'
_cell_volume   187.93
_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  0.93  1.0
  Hf  Hf1  2  0.0  0.0  0.09  1.0
  Pb  Pb2  2  0.0  0.0  0.33  1.0

Ba Hf Pb
Ba Hf Pb 0 1 o o - 1 2 o o o 