data_HfTePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   144.52
_cell_angle_beta   134.52
_cell_angle_gamma   58.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTePb2
_chemical_formula_sum   'Hf1 Te1 Pb2'
_cell_volume   108.3
_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  0.58  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.95  0.0  0.02  1.0
  Pb  Pb2  1  0.0  0.48  0.56  1.0

data_HfTePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.96
_cell_length_c   6.42
_cell_angle_alpha   112.74
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTePb2
_chemical_formula_sum   'Hf1 Te1 Pb2'
_cell_volume   108.3
_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  0.58  0.58  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.02  0.07  1.0
  Pb  Pb3  1  0.52  0.08  0.08  1.0

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