data_TePb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePb3
_chemical_formula_sum   'Te1 Pb3'
_cell_volume   127.0
_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
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.77  0.22  0.02  1.0
  Pb  Pb1  1  0.77  0.78  0.02  1.0
  Pb  Pb2  1  0.54  0.0  0.0  1.0

data_TePb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   103.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePb3
_chemical_formula_sum   'Te1 Pb3'
_cell_volume   127.0
_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
  Te  Te0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.54  0.0  1.0
  Pb  Pb2  1  0.02  0.77  0.22  1.0
  Pb  Pb3  1  0.02  0.77  0.78  1.0

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