data_RePd4Br
_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   RePd4Br
_chemical_formula_sum   'Re1 Pd4 Br1'
_cell_volume   102.33
_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
  Re  Re5  1  0.57  0.57  0.57  1.0
  Pd  Pd1  1  0.64  0.64  0.79  1.0
  Pd  Pd2  1  0.64  0.79  0.64  1.0
  Pd  Pd3  1  0.79  0.64  0.64  1.0
  Pd  Pd4  1  0.79  0.79  0.79  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_RePd4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RePd4Br
_chemical_formula_sum   'Re3 Pd12 Br3'
_cell_volume   306.98
_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
  Re  Re0  3  0.0  0.0  0.43  1.0
  Pd  Pd1  9  0.05  0.1  0.31  1.0
  Pd  Pd2  3  0.0  0.0  0.21  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Re Pd Pd Pd Pd Br
Re Pd Pd Pd Pd Br 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 o + + 3 4 o o o 3 5 + + o 3 5 + o + 4 5 + + + 4 5 + + o 4 5 o + + 4 5 + o + 
RePd4Br crystallizes in the trigonal R3m space group. Re(1) is bonded in a 3-coordinate geometry to three equivalent Pd(1) and three equivalent Pd(2) atoms. All Re(1)-Pd(1) bond lengths are 1.59 Å. All Re(1)-Pd(2) bond lengths are 3.37 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Re(1), one Pd(2), two equivalent Pd(1), and two equivalent Br(1) atoms. The Pd(1)-Pd(2) bond length is 1.36 Å. Both Pd(1)-Pd(1) bond lengths are 0.79 Å. Both Pd(1)-Br(1) bond lengths are 2.84 Å. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Re(1), three equivalent Pd(1), and one Br(1) atom. The Pd(2)-Br(1) bond length is 2.73 Å. Br(1) is bonded in a 7-coordinate geometry to one Pd(2) and six equivalent Pd(1) atoms.