data_BaHf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Pb
_chemical_formula_sum   'Ba1 Hf2 Pb1'
_cell_volume   111.38
_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  0.0  1.0
  Hf  Hf1  1  0.69  0.55  0.62  1.0
  Hf  Hf2  1  0.69  0.45  0.62  1.0
  Pb  Pb3  1  0.38  0.0  0.0  1.0

data_BaHf2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   112.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Pb
_chemical_formula_sum   'Ba1 Hf2 Pb1'
_cell_volume   111.38
_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  0.0  1.0
  Hf  Hf1  1  0.62  0.69  0.45  1.0
  Hf  Hf2  1  0.62  0.69  0.55  1.0
  Pb  Pb3  1  0.0  0.38  0.0  1.0

Ba Hf Hf Pb
Ba Hf Hf Pb 0 3 o o o 1 2 o o o 