data_PPbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.78
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   124.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPbSe3
_chemical_formula_sum   'P4 Pb4 Se12'
_cell_volume   543.31
_cell_formula_units_Z   4
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
  P  P0  1  0.87  0.73  0.21  1.0
  P  P1  1  0.05  0.84  0.54  1.0
  P  P2  1  0.26  0.94  0.29  1.0
  P  P3  1  0.44  0.05  0.63  1.0
  Pb  Pb4  1  0.43  0.78  0.38  1.0
  Pb  Pb5  1  0.48  0.89  0.37  1.0
  Pb  Pb6  1  0.83  0.89  0.47  1.0
  Pb  Pb7  1  0.87  1.0  0.45  1.0
  Se  Se8  1  0.45  0.32  0.39  1.0
  Se  Se9  1  0.34  0.28  0.27  1.0
  Se  Se10  1  0.47  0.76  0.54  1.0
  Se  Se11  1  0.44  0.87  0.22  1.0
  Se  Se12  1  0.57  0.39  0.48  1.0
  Se  Se13  1  0.46  0.21  0.37  1.0
  Se  Se14  1  0.85  0.57  0.47  1.0
  Se  Se15  1  0.74  0.39  0.35  1.0
  Se  Se16  1  0.87  0.91  0.62  1.0
  Se  Se17  1  0.84  0.02  0.3  1.0
  Se  Se18  1  0.96  0.5  0.56  1.0
  Se  Se19  1  0.86  0.46  0.45  1.0

data_PPbSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.1
_cell_length_b   7.78
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   91.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PPbSe3
_chemical_formula_sum   'P4 Pb4 Se12'
_cell_volume   543.31
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  P  P0  2  0.27  0.05  0.37  1.0
  P  P1  2  0.42  0.16  0.71  1.0
  Pb  Pb2  2  0.13  0.0  0.45  1.0
  Pb  Pb3  2  0.19  0.89  0.47  1.0
  Se  Se4  2  0.01  0.98  0.3  1.0
  Se  Se5  2  0.14  0.32  0.45  1.0
  Se  Se6  2  0.15  0.5  0.56  1.0
  Se  Se7  2  0.16  0.39  0.35  1.0
  Se  Se8  2  0.17  0.43  0.47  1.0
  Se  Se9  2  0.3  0.87  0.62  1.0

P P P P Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se