data_YHf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.68
_cell_angle_alpha   102.1
_cell_angle_beta   102.1
_cell_angle_gamma   33.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Pb
_chemical_formula_sum   'Y1 Hf2 Pb1'
_cell_volume   100.31
_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
  Y  Y3  1  0.77  0.0  0.08  1.0
  Hf  Hf0  1  0.13  0.0  0.13  1.0
  Hf  Hf1  1  0.94  0.0  0.34  1.0
  Pb  Pb2  1  0.76  0.0  0.75  1.0

data_YHf2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.68
_cell_length_c   5.73
_cell_angle_alpha   102.1
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Pb
_chemical_formula_sum   'Y1 Hf2 Pb1'
_cell_volume   100.31
_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
  Y  Y0  1  0.0  0.08  0.77  1.0
  Hf  Hf1  1  0.0  0.13  0.13  1.0
  Hf  Hf2  1  0.0  0.34  0.94  1.0
  Pb  Pb3  1  0.0  0.75  0.76  1.0

Y Hf Hf Pb
Y Hf Hf Pb 0 3 o o - 0 2 o o o 0 1 + o o 1 2 - o o 