data_SrPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPd2Br
_chemical_formula_sum   'Sr1 Pd2 Br1'
_cell_volume   90.13
_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
  Sr  Sr3  1  0.78  0.78  0.78  1.0
  Pd  Pd1  1  0.56  0.56  0.56  1.0
  Pd  Pd2  1  0.34  0.34  0.34  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrPd2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrPd2Br
_chemical_formula_sum   'Sr3 Pd6 Br3'
_cell_volume   270.39
_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
  Sr  Sr0  3  0.0  0.0  0.22  1.0
  Pd  Pd1  3  0.0  0.0  0.44  1.0
  Pd  Pd2  3  0.0  0.0  0.66  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Sr Pd Pd Br
SrPd2Br crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 11-coordinate geometry to three equivalent Pd(2), four equivalent Pd(1), and four equivalent Br(1) atoms. All Sr(1)-Pd(2) bond lengths are 3.20 Å. There is one shorter (2.72 Å) and three longer (3.22 Å) Sr(1)-Pd(1) bond lengths. There is one shorter (2.72 Å) and three longer (3.22 Å) Sr(1)-Br(1) bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to four equivalent Sr(1), one Pd(2), and three equivalent Br(1) atoms. The Pd(1)-Pd(2) bond length is 2.72 Å. All Pd(1)-Br(1) bond lengths are 3.20 Å. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Sr(1), one Pd(1), and three equivalent Br(1) atoms. All Pd(2)-Br(1) bond lengths are 2.91 Å. Br(1) is bonded in a 10-coordinate geometry to four equivalent Sr(1), three equivalent Pd(1), and three equivalent Pd(2) atoms.