data_PaGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaGe2Au
_chemical_formula_sum   'Pa1 Ge2 Au1'
_cell_volume   81.17
_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
  Pa  Pa3  1  0.44  0.44  0.44  1.0
  Ge  Ge1  1  0.72  0.72  0.72  1.0
  Ge  Ge2  1  0.15  0.15  0.15  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_PaGe2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaGe2Au
_chemical_formula_sum   'Pa3 Ge6 Au3'
_cell_volume   243.5
_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
  Pa  Pa0  3  0.0  0.0  0.56  1.0
  Ge  Ge1  3  0.0  0.0  0.28  1.0
  Ge  Ge2  3  0.0  0.0  0.85  1.0
  Au  Au3  3  0.0  0.0  0.0  1.0

Pa Ge Ge Au
Pa Ge Ge Au 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o + + 1 3 + o + 1 3 + + o 1 3 + + + 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 
PaAuGe2 is Heusler structured and crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 11-coordinate geometry to three equivalent Au(1), four equivalent Ge(1), and four equivalent Ge(2) atoms. All Pa(1)-Au(1) bond lengths are 3.06 Å. There are three shorter (2.87 Å) and one longer (3.35 Å) Pa(1)-Ge(1) bond length. There are three shorter (2.87 Å) and one longer (3.35 Å) Pa(1)-Ge(2) bond length. Au(1) is bonded in a single-bond geometry to three equivalent Pa(1), one Ge(2), and three equivalent Ge(1) atoms. The Au(1)-Ge(2) bond length is 1.84 Å. All Au(1)-Ge(1) bond lengths are 2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 7-coordinate geometry to four equivalent Pa(1) and three equivalent Au(1) atoms. In the second Ge site, Ge(2) is bonded in a single-bond geometry to four equivalent Pa(1) and one Au(1) atom.