data_PaSbPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaSbPt2
_chemical_formula_sum   'Pa1 Sb1 Pt2'
_cell_volume   82.69
_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  Pa0  1  0.46  0.46  0.46  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.73  0.73  0.73  1.0
  Pt  Pt2  1  0.19  0.19  0.19  1.0

data_PaSbPt2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaSbPt2
_chemical_formula_sum   'Pa3 Sb3 Pt6'
_cell_volume   248.06
_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  0.54  1.0
  Sb  Sb1  3  0.0  0.0  0.0  1.0
  Pt  Pt2  3  0.0  0.0  0.27  1.0
  Pt  Pt3  3  0.0  0.0  0.81  1.0

Pa Sb Pt Pt
Pa Sb Pt Pt 0 3 o 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 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 1 2 - - - 2 3 o + + 2 3 + o + 2 3 + + o 
PaPt2Sb is Heusler structured and crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 11-coordinate geometry to four equivalent Pt(1), four equivalent Pt(2), and three equivalent Sb(1) atoms. There are three shorter (2.92 Å) and one longer (3.25 Å) Pa(1)-Pt(1) bond length. There are three shorter (2.92 Å) and one longer (3.25 Å) Pa(1)-Pt(2) bond length. All Pa(1)-Sb(1) bond lengths are 3.19 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 8-coordinate geometry to four equivalent Pa(1) and four equivalent Sb(1) atoms. There are three shorter (2.92 Å) and one longer (3.25 Å) Pt(1)-Sb(1) bond length. In the second Pt site, Pt(2) is bonded in a 1-coordinate geometry to four equivalent Pa(1) and one Sb(1) atom. The Pt(2)-Sb(1) bond length is 2.24 Å. Sb(1) is bonded in a distorted single-bond geometry to three equivalent Pa(1), one Pt(2), and four equivalent Pt(1) atoms.