data_AlPdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPdBr
_chemical_formula_sum   'Al1 Pd1 Br1'
_cell_volume   68.81
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.25  0.25  0.25  1.0
  Br  Br1  1  0.63  0.63  0.63  1.0

data_AlPdBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlPdBr
_chemical_formula_sum   'Al3 Pd3 Br3'
_cell_volume   206.43
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  3  0.0  0.0  0.75  1.0
  Br  Br2  3  0.0  0.0  0.37  1.0

Al Pd Br
PdAlBr crystallizes in the trigonal R3m space group. Pd(1) is bonded to four equivalent Al(1) and three equivalent Br(1) atoms to form distorted PdAl4Br3 hexagonal pyramids that share corners with three equivalent Al(1)Pd4Br3 hexagonal pyramids, corners with six equivalent Pd(1)Al4Br3 hexagonal pyramids, edges with three equivalent Al(1)Pd4Br3 hexagonal pyramids, and edges with six equivalent Pd(1)Al4Br3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (2.84 Å) Pd(1)-Al(1) bond length. All Pd(1)-Br(1) bond lengths are 2.69 Å. Al(1) is bonded to four equivalent Pd(1) and three equivalent Br(1) atoms to form distorted AlPd4Br3 hexagonal pyramids that share corners with three equivalent Pd(1)Al4Br3 hexagonal pyramids, corners with six equivalent Al(1)Pd4Br3 hexagonal pyramids, edges with three equivalent Pd(1)Al4Br3 hexagonal pyramids, and edges with six equivalent Al(1)Pd4Br3 hexagonal pyramids. All Al(1)-Br(1) bond lengths are 2.69 Å. Br(1) is bonded in a hexagonal planar geometry to three equivalent Pd(1) and three equivalent Al(1) atoms.