data_HfPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   135.22
_cell_angle_beta   135.22
_cell_angle_gamma   65.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPtPb2
_chemical_formula_sum   'Hf1 Pt1 Pb2'
_cell_volume   88.91
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.16  0.39  1.0
  Pb  Pb1  1  0.16  0.0  0.39  1.0
  Pb  Pb2  1  0.0  0.0  0.77  1.0

data_HfPtPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.67
_cell_angle_alpha   112.39
_cell_angle_beta   112.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPtPb2
_chemical_formula_sum   'Hf1 Pt1 Pb2'
_cell_volume   88.91
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.23  0.39  0.23  1.0
  Pb  Pb2  1  0.39  0.23  0.23  1.0
  Pb  Pb3  1  0.77  0.77  0.77  1.0

Hf Pt Pb Pb
Hf Pt Pb Pb 0 3 o o - 1 2 o o o 