data_Pd3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3Br
_chemical_formula_sum   'Pd3 Br1'
_cell_volume   65.46
_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
  Pd  Pd1  1  0.6  0.6  0.6  1.0
  Pd  Pd2  1  0.8  0.8  0.8  1.0
  Pd  Pd3  1  0.2  0.2  0.2  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Pd3Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pd3Br
_chemical_formula_sum   'Pd9 Br3'
_cell_volume   196.37
_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
  Pd  Pd0  3  0.0  0.0  0.2  1.0
  Pd  Pd1  3  0.0  0.0  0.4  1.0
  Pd  Pd2  3  0.0  0.0  0.8  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Pd Pd Pd Br
Pd3Br crystallizes in the trigonal R3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to one Pd(2) and three equivalent Br(1) atoms. The Pd(1)-Pd(2) bond length is 2.20 Å. All Pd(1)-Br(1) bond lengths are 2.72 Å. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Pd(1) and one Br(1) atom. The Pd(2)-Br(1) bond length is 2.24 Å. In the third Pd site, Pd(3) is bonded in a single-bond geometry to one Br(1) atom. The Pd(3)-Br(1) bond length is 2.20 Å. Br(1) is bonded in a 2-coordinate geometry to one Pd(2), one Pd(3), and three equivalent Pd(1) atoms.