data_As2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Pd
_chemical_formula_sum   'As8 Pd4'
_cell_volume   245.82
_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
  As  As0  1  0.0  0.0  0.25  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.33  0.77  0.88  1.0
  As  As3  1  0.26  0.73  0.63  1.0
  As  As4  1  0.67  0.77  0.88  1.0
  As  As5  1  0.0  0.46  0.88  1.0
  As  As6  1  0.6  0.04  0.63  1.0
  As  As7  1  0.93  0.73  0.63  1.0
  Pd  Pd8  1  0.6  0.5  0.81  1.0
  Pd  Pd9  1  0.0  0.0  0.06  1.0
  Pd  Pd10  1  0.0  0.0  0.7  1.0
  Pd  Pd11  1  0.6  0.5  0.45  1.0

data_As2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Pd
_chemical_formula_sum   'As8 Pd4'
_cell_volume   245.82
_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
  As  As0  1  -0.0  0.46  0.88  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.0  0.25  1.0
  As  As3  1  0.26  0.73  0.63  1.0
  As  As4  1  0.33  0.77  0.88  1.0
  As  As5  1  0.6  0.04  0.63  1.0
  As  As6  1  0.67  0.77  0.88  1.0
  As  As7  1  0.93  0.73  0.63  1.0
  Pd  Pd8  1  -0.0  0.0  0.06  1.0
  Pd  Pd9  1  -0.0  0.0  0.7  1.0
  Pd  Pd10  1  0.6  0.5  0.45  1.0
  Pd  Pd11  1  0.6  0.5  0.81  1.0

As As As As As As As As Pd Pd Pd Pd
PdAs2 crystallizes in the triclinic P1 space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted single-bond geometry to one As(5), one As(6), and one As(8) atom. The Pd(1)-As(5) bond length is 1.49 Å. The Pd(1)-As(6) bond length is 2.33 Å. The Pd(1)-As(8) bond length is 2.44 Å. In the second Pd site, Pd(2) is bonded in a single-bond geometry to one As(1) and one As(2) atom. The Pd(2)-As(1) bond length is 2.02 Å. The Pd(2)-As(2) bond length is 0.65 Å. In the third Pd site, Pd(3) is bonded in a distorted single-bond geometry to one As(5), one As(7), and one As(8) atom. The Pd(3)-As(5) bond length is 2.44 Å. The Pd(3)-As(7) bond length is 2.33 Å. The Pd(3)-As(8) bond length is 1.49 Å. In the fourth Pd site, Pd(4) is bonded in a 4-coordinate geometry to one As(1), one As(4), one As(7), and one As(8) atom. The Pd(4)-As(1) bond length is 3.12 Å. The Pd(4)-As(4) bond length is 3.18 Å. The Pd(4)-As(7) bond length is 3.05 Å. The Pd(4)-As(8) bond length is 2.44 Å. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a distorted bent 120 degrees geometry to one Pd(2) and one Pd(4) atom. In the second As site, As(2) is bonded in a distorted single-bond geometry to one Pd(2) and one As(5) atom. The As(2)-As(5) bond length is 1.98 Å. In the third As site, As(3) is bonded in a distorted bent 120 degrees geometry to one As(5) and one As(6) atom. The As(3)-As(5) bond length is 1.72 Å. The As(3)-As(6) bond length is 1.68 Å. In the fourth As site, As(4) is bonded in a distorted bent 120 degrees geometry to one Pd(4), one As(7), and one As(8) atom. The As(4)-As(7) bond length is 1.68 Å. The As(4)-As(8) bond length is 1.72 Å. In the fifth As site, As(5) is bonded in a 4-coordinate geometry to one Pd(1), one Pd(3), one As(2), and one As(3) atom. In the sixth As site, As(6) is bonded in a 2-coordinate geometry to one Pd(1) and one As(3) atom. In the seventh As site, As(7) is bonded in a 2-coordinate geometry to one Pd(3), one Pd(4), and one As(4) atom. In the eighth As site, As(8) is bonded in a 4-coordinate geometry to one Pd(1), one Pd(3), one Pd(4), and one As(4) atom.