data_BiSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSb2Pd
_chemical_formula_sum   'Bi1 Sb2 Pd1'
_cell_volume   99.69
_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  Bi0  1  0.68  0.68  0.68  1.0
  Sb  Sb2  1  0.52  0.52  0.52  1.0
  Sb  Sb3  1  0.84  0.84  0.84  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_BiSb2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiSb2Pd
_chemical_formula_sum   'Bi3 Sb6 Pd3'
_cell_volume   299.06
_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  0.32  1.0
  Sb  Sb1  3  0.0  0.0  0.16  1.0
  Sb  Sb2  3  0.0  0.0  0.48  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Bi Sb Sb Pd
PdBiSb2 crystallizes in the trigonal R3m space group. Pd(1) is bonded to three equivalent Bi(1) and one Sb(2) atom to form distorted PdBi3Sb trigonal pyramids that share  a cornercorner with one Bi(1)Sb2Pd3 trigonal bipyramid and corners with six equivalent Pd(1)Bi3Sb trigonal pyramids. All Pd(1)-Bi(1) bond lengths are 3.01 Å. The Pd(1)-Sb(2) bond length is 2.04 Å. Bi(1) is bonded to three equivalent Pd(1), one Sb(1), and one Sb(2) atom to form distorted BiSb2Pd3 trigonal bipyramids that share corners with six equivalent Bi(1)Sb2Pd3 trigonal bipyramids and  a cornercorner with one Pd(1)Bi3Sb trigonal pyramid. The Bi(1)-Sb(1) bond length is 2.04 Å. The Bi(1)-Sb(2) bond length is 2.04 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Bi(1) atom. In the second Sb site, Sb(2) is bonded in a linear geometry to one Pd(1) and one Bi(1) atom.