data_AsPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPb
_chemical_formula_sum   'As2 Pb2'
_cell_volume   101.42
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  As  As1  1  0.85  0.85  0.85  1.0
  Pb  Pb2  1  0.7  0.7  0.7  1.0
  Pb  Pb3  1  0.55  0.55  0.55  1.0

data_AsPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AsPb
_chemical_formula_sum   'As6 Pb6'
_cell_volume   304.25
_cell_formula_units_Z   6
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  3  0.0  0.0  0.0  1.0
  As  As1  3  0.0  0.0  0.15  1.0
  Pb  Pb2  3  0.0  0.0  0.3  1.0
  Pb  Pb3  3  0.0  0.0  0.45  1.0

As As Pb Pb
AsPb crystallizes in the trigonal R3m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one Pb(2), one As(2), and three equivalent As(1) atoms. The Pb(1)-Pb(2) bond length is 1.91 Å. The Pb(1)-As(2) bond length is 1.91 Å. All Pb(1)-As(1) bond lengths are 3.05 Å. In the second Pb site, Pb(2) is bonded to one Pb(1) and three equivalent As(2) atoms to form distorted PbAs3Pb trigonal pyramids that share corners with six equivalent Pb(2)As3Pb trigonal pyramids and edges with three equivalent As(1)AsPb3 trigonal pyramids. All Pb(2)-As(2) bond lengths are 3.05 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Pb(1) and one As(2) atom to form distorted AsAsPb3 trigonal pyramids that share corners with six equivalent As(1)AsPb3 trigonal pyramids and edges with three equivalent Pb(2)As3Pb trigonal pyramids. The As(1)-As(2) bond length is 1.91 Å. In the second As site, As(2) is bonded in a 5-coordinate geometry to one Pb(1), three equivalent Pb(2), and one As(1) atom.