data_AsPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPb2
_chemical_formula_sum   'As8 Pb16'
_cell_volume   683.22
_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
  As  As0  1  0.66  0.31  0.31  1.0
  As  As1  1  0.31  0.66  0.31  1.0
  As  As2  1  0.31  0.31  0.66  1.0
  As  As3  1  0.66  0.66  0.66  1.0
  As  As4  1  0.82  0.17  0.17  1.0
  As  As5  1  0.17  0.82  0.17  1.0
  As  As6  1  0.17  0.17  0.82  1.0
  As  As7  1  0.82  0.82  0.82  1.0
  Pb  Pb8  1  0.75  0.75  0.75  1.0
  Pb  Pb9  1  0.24  0.24  0.75  1.0
  Pb  Pb10  1  0.24  0.75  0.24  1.0
  Pb  Pb11  1  0.75  0.24  0.24  1.0
  Pb  Pb12  1  0.99  0.99  0.45  1.0
  Pb  Pb13  1  0.99  0.45  0.99  1.0
  Pb  Pb14  1  0.53  0.99  0.99  1.0
  Pb  Pb15  1  0.45  0.99  0.99  1.0
  Pb  Pb16  1  0.99  0.53  0.99  1.0
  Pb  Pb17  1  0.99  0.99  0.53  1.0
  Pb  Pb18  1  0.49  0.49  0.02  1.0
  Pb  Pb19  1  0.49  0.02  0.49  1.0
  Pb  Pb20  1  0.95  0.49  0.49  1.0
  Pb  Pb21  1  0.02  0.49  0.49  1.0
  Pb  Pb22  1  0.49  0.95  0.49  1.0
  Pb  Pb23  1  0.49  0.49  0.95  1.0

data_AsPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   24.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AsPb2
_chemical_formula_sum   'As24 Pb48'
_cell_volume   2049.66
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  As  As0  9  0.1  0.55  0.24  1.0
  As  As1  9  0.22  0.43  0.62  1.0
  As  As2  3  0.0  0.0  0.18  1.0
  As  As3  3  0.0  0.0  0.34  1.0
  Pb  Pb4  9  0.03  0.51  0.52  1.0
  Pb  Pb5  9  0.03  0.51  0.03  1.0
  Pb  Pb6  9  0.17  0.34  0.59  1.0
  Pb  Pb7  9  0.18  0.36  0.33  1.0
  Pb  Pb8  9  0.18  0.36  0.83  1.0
  Pb  Pb9  3  0.0  0.0  0.25  1.0

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