data_BiAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Pd
_chemical_formula_sum   'Bi1 As2 Pd1'
_cell_volume   83.75
_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
  Bi  Bi2  1  0.47  0.47  0.47  1.0
  As  As0  1  0.74  0.74  0.74  1.0
  As  As1  1  0.21  0.21  0.21  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BiAs2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiAs2Pd
_chemical_formula_sum   'Bi3 As6 Pd3'
_cell_volume   251.25
_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
  Bi  Bi0  3  0.0  0.0  0.53  1.0
  As  As1  3  0.0  0.0  0.26  1.0
  As  As2  3  0.0  0.0  0.79  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Bi As As Pd
Bi As As Pd 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o + + 1 3 + o + 1 3 + + o 1 3 + + + 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
PdBiAs2 is Heusler structured and crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 11-coordinate geometry to three equivalent Bi(1), four equivalent As(1), and four equivalent As(2) atoms. All Pd(1)-Bi(1) bond lengths are 3.29 Å. There are three shorter (2.96 Å) and one longer (3.17 Å) Pd(1)-As(1) bond length. There is one shorter (2.51 Å) and three longer (3.21 Å) Pd(1)-As(2) bond lengths. Bi(1) is bonded in a 11-coordinate geometry to three equivalent Pd(1), four equivalent As(1), and four equivalent As(2) atoms. There are three shorter (2.96 Å) and one longer (3.17 Å) Bi(1)-As(1) bond length. There are three shorter (2.96 Å) and one longer (3.17 Å) Bi(1)-As(2) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a body-centered cubic geometry to four equivalent Pd(1) and four equivalent Bi(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1) and four equivalent Bi(1) atoms.