data_CrSbPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSbPd4
_chemical_formula_sum   'Cr1 Sb1 Pd4'
_cell_volume   102.45
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Sb  Sb5  1  0.86  0.86  0.86  1.0
  Pd  Pd1  1  0.78  0.64  0.78  1.0
  Pd  Pd2  1  0.64  0.78  0.78  1.0
  Pd  Pd3  1  0.64  0.64  0.64  1.0
  Pd  Pd4  1  0.78  0.78  0.64  1.0

data_CrSbPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrSbPd4
_chemical_formula_sum   'Cr3 Sb3 Pd12'
_cell_volume   307.34
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.14  1.0
  Pd  Pd2  9  0.09  0.05  0.26  1.0
  Pd  Pd3  3  0.0  0.0  0.36  1.0

Cr Sb Pd Pd Pd Pd
Cr Sb Pd Pd Pd Pd 0 1 - - - 1 5 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 5 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
CrPd4Sb crystallizes in the trigonal R3m space group. Cr(1) is bonded in a distorted single-bond geometry to three equivalent Pd(1) and one Sb(1) atom. All Cr(1)-Pd(1) bond lengths are 2.77 Å. The Cr(1)-Sb(1) bond length is 1.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 3-coordinate geometry to three equivalent Pd(1) atoms. All Pd(2)-Pd(1) bond lengths are 1.25 Å. In the second Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Cr(1), one Pd(2), two equivalent Pd(1), and one Sb(1) atom. Both Pd(1)-Pd(1) bond lengths are 0.72 Å. The Pd(1)-Sb(1) bond length is 1.60 Å. Sb(1) is bonded in a distorted single-bond geometry to one Cr(1) and three equivalent Pd(1) atoms.