data_PPbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.09
_cell_length_c   13.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPbSe
_chemical_formula_sum   'P8 Pb8 Se8'
_cell_volume   693.99
_cell_formula_units_Z   8
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  0.86  0.1  0.88  1.0
  P  P1  1  0.66  0.99  0.85  1.0
  P  P2  1  0.17  0.64  0.08  1.0
  P  P3  1  0.37  0.45  0.05  1.0
  P  P4  1  0.17  0.99  0.05  1.0
  P  P5  1  0.37  0.1  0.08  1.0
  P  P6  1  0.86  0.45  0.85  1.0
  P  P7  1  0.66  0.64  0.88  1.0
  Pb  Pb8  1  0.19  0.3  0.31  1.0
  Pb  Pb9  1  0.32  0.79  0.28  1.0
  Pb  Pb10  1  0.84  0.84  0.65  1.0
  Pb  Pb11  1  0.71  0.24  0.62  1.0
  Pb  Pb12  1  0.84  0.79  0.62  1.0
  Pb  Pb13  1  0.71  0.3  0.65  1.0
  Pb  Pb14  1  0.19  0.24  0.28  1.0
  Pb  Pb15  1  0.32  0.84  0.31  1.0
  Se  Se16  1  0.66  0.75  0.27  1.0
  Se  Se17  1  0.85  0.34  0.23  1.0
  Se  Se18  1  0.37  0.29  0.7  1.0
  Se  Se19  1  0.17  0.8  0.66  1.0
  Se  Se20  1  0.37  0.34  0.66  1.0
  Se  Se21  1  0.17  0.75  0.7  1.0
  Se  Se22  1  0.66  0.8  0.23  1.0
  Se  Se23  1  0.85  0.29  0.27  1.0

data_PPbSe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.03
_cell_length_b   7.09
_cell_length_c   13.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PPbSe
_chemical_formula_sum   'P8 Pb8 Se8'
_cell_volume   693.99
_cell_formula_units_Z   8
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  0.16  0.6  0.62  1.0
  P  P1  2  0.16  0.95  0.58  1.0
  P  P2  2  0.36  0.05  0.62  1.0
  P  P3  2  0.36  0.4  0.58  1.0
  Pb  Pb4  2  0.18  0.2  0.81  1.0
  Pb  Pb5  2  0.18  0.26  0.85  1.0
  Pb  Pb6  2  0.31  0.8  0.85  1.0
  Pb  Pb7  2  0.31  0.74  0.81  1.0
  Se  Se8  2  0.16  0.7  0.23  1.0
  Se  Se9  2  0.16  0.75  0.2  1.0
  Se  Se10  2  0.35  0.3  0.2  1.0
  Se  Se11  2  0.35  0.25  0.23  1.0

P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb Se Se Se Se Se Se Se Se
P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb Se Se Se Se Se Se Se Se 0 1 o - o 2 3 o o o 4 5 o + o 6 7 o o o 8 14 o o o 9 15 o o o 10 12 o o o 11 13 o o o 16 22 o o o 17 23 o o o 18 20 o o o 19 21 o o o 