data_KAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAs2Pd
_chemical_formula_sum   'K1 As2 Pd1'
_cell_volume   84.59
_cell_formula_units_Z   1
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
  K  K2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.48  0.48  0.48  1.0
  As  As1  1  0.23  0.23  0.23  1.0
  Pd  Pd3  1  0.74  0.74  0.74  1.0

data_KAs2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KAs2Pd
_chemical_formula_sum   'K3 As6 Pd3'
_cell_volume   253.77
_cell_formula_units_Z   3
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
  K  K0  3  0.0  0.0  0.0  1.0
  As  As1  3  0.0  0.0  0.52  1.0
  As  As2  3  0.0  0.0  0.77  1.0
  Pd  Pd3  3  0.0  0.0  0.26  1.0

K As As Pd
KPdAs2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Pd(1), four equivalent As(2), and six equivalent As(1) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) K(1)-Pd(1) bond length. There is one shorter (2.73 Å) and three longer (3.12 Å) K(1)-As(2) bond lengths. There are three shorter (3.38 Å) and three longer (3.60 Å) K(1)-As(1) bond lengths. Pd(1) is bonded to four equivalent K(1) and four equivalent As(1) atoms to form distorted PdK4As4 tetrahedra that share corners with eight equivalent As(2)K4As4 tetrahedra, edges with twelve equivalent Pd(1)K4As4 tetrahedra, and faces with six equivalent As(2)K4As4 tetrahedra. There are three shorter (2.99 Å) and one longer (3.11 Å) Pd(1)-As(1) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 14-coordinate geometry to six equivalent K(1), four equivalent Pd(1), and four equivalent As(2) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded to four equivalent K(1) and four equivalent As(1) atoms to form distorted AsK4As4 tetrahedra that share corners with eight equivalent Pd(1)K4As4 tetrahedra, edges with twelve equivalent As(2)K4As4 tetrahedra, and faces with six equivalent Pd(1)K4As4 tetrahedra.