data_Pd2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2AuBr
_chemical_formula_sum   'Pd2 Au1 Br1'
_cell_volume   72.25
_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  Pd2  1  0.63  0.63  0.79  1.0
  Pd  Pd3  1  0.63  0.63  0.99  1.0
  Au  Au0  1  0.0  0.0  0.39  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Pd2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pd2AuBr
_chemical_formula_sum   'Pd4 Au2 Br2'
_cell_volume   144.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Pd0  2  0.13  0.5  0.79  1.0
  Pd  Pd1  2  0.13  0.5  0.99  1.0
  Au  Au2  2  0.0  0.0  0.39  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Pd Pd Au Br
Pd Pd Au Br 0 1 o o o 0 2 + + o 0 2 + o o 0 2 o + o 1 2 + + + 1 2 + o + 1 2 o + + 1 3 + + + 2 2 + o o 2 2 o + o 2 3 o o o 
Pd2AuBr crystallizes in the monoclinic Cm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to one Pd(2) and one Au(1) atom. The Pd(1)-Pd(2) bond length is 1.36 Å. The Pd(1)-Au(1) bond length is 3.20 Å. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to one Pd(1) and three equivalent Br(1) atoms. There is one shorter (1.70 Å) and two longer (2.39 Å) Pd(2)-Br(1) bond lengths. Au(1) is bonded in a 2-coordinate geometry to one Pd(1) and one Br(1) atom. The Au(1)-Br(1) bond length is 2.65 Å. Br(1) is bonded in a 1-coordinate geometry to three equivalent Pd(2) and one Au(1) atom.