data_BiSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_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   98.8
_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  0.5  0.5  0.5  1.0
  Sb  Sb2  1  0.83  0.83  0.83  1.0
  Sb  Sb3  1  0.67  0.67  0.67  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   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_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   296.39
_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  0.5  1.0
  Sb  Sb1  3  0.0  0.0  0.17  1.0
  Sb  Sb2  3  0.0  0.0  0.33  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Bi Sb Sb Pd
Bi Sb Sb Pd 0 2 o o o 1 2 o o o 1 3 + + + 
PdBiSb2 crystallizes in the trigonal R3m space group. Pd(1) is bonded to one Sb(1) and three equivalent Sb(2) atoms to form distorted PdSb4 trigonal pyramids that share  a cornercorner with one Sb(2)BiSbPd3 trigonal bipyramid, corners with three equivalent Sb(1)Bi3SbPd trigonal bipyramids, corners with six equivalent Pd(1)Sb4 trigonal pyramids, and edges with three equivalent Bi(1)Sb4 trigonal pyramids. The Pd(1)-Sb(1) bond length is 2.10 Å. All Pd(1)-Sb(2) bond lengths are 3.00 Å. Bi(1) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form distorted BiSb4 trigonal pyramids that share  a cornercorner with one Sb(1)Bi3SbPd trigonal bipyramid, corners with three equivalent Sb(2)BiSbPd3 trigonal bipyramids, corners with six equivalent Bi(1)Sb4 trigonal pyramids, and edges with three equivalent Pd(1)Sb4 trigonal pyramids. The Bi(1)-Sb(2) bond length is 2.10 Å. All Bi(1)-Sb(1) bond lengths are 3.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Pd(1), three equivalent Bi(1), and one Sb(2) atom to form distorted SbBi3SbPd trigonal bipyramids that share corners with six equivalent Sb(1)Bi3SbPd trigonal bipyramids,  a cornercorner with one Bi(1)Sb4 trigonal pyramid, corners with three equivalent Pd(1)Sb4 trigonal pyramids, and edges with three equivalent Sb(2)BiSbPd3 trigonal bipyramids. The Sb(1)-Sb(2) bond length is 2.10 Å. In the second Sb site, Sb(2) is bonded to three equivalent Pd(1), one Bi(1), and one Sb(1) atom to form SbBiSbPd3 trigonal bipyramids that share corners with six equivalent Sb(2)BiSbPd3 trigonal bipyramids,  a cornercorner with one Pd(1)Sb4 trigonal pyramid, corners with three equivalent Bi(1)Sb4 trigonal pyramids, and edges with three equivalent Sb(1)Bi3SbPd trigonal bipyramids.