data_P2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2AuCl
_chemical_formula_sum   'P2 Au1 Cl1'
_cell_volume   69.09
_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
  P  P2  1  0.63  0.63  0.63  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.89  0.89  0.89  1.0
  Cl  Cl1  1  0.26  0.26  0.26  1.0

data_P2AuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   P2AuCl
_chemical_formula_sum   'P6 Au3 Cl3'
_cell_volume   207.26
_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
  P  P0  3  0.0  0.0  -0.0  1.0
  P  P1  3  0.0  0.0  0.37  1.0
  Au  Au2  3  0.0  0.0  0.11  1.0
  Cl  Cl3  3  0.0  0.0  0.74  1.0

P P Au Cl
P P Au Cl 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 - - - 1 3 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 + + o 2 3 + o + 2 3 o + + 
AuP2Cl is Heusler structured and crystallizes in the trigonal R3m space group. Au(1) is bonded in a single-bond geometry to one P(2), four equivalent P(1), and three equivalent Cl(1) atoms. The Au(1)-P(2) bond length is 1.30 Å. There are three shorter (2.80 Å) and one longer (2.90 Å) Au(1)-P(1) bond length. All Au(1)-Cl(1) bond lengths are 2.69 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 10-coordinate geometry to four equivalent Au(1), three equivalent P(2), and three equivalent Cl(1) atoms. All P(1)-P(2) bond lengths are 2.69 Å. All P(1)-Cl(1) bond lengths are 2.69 Å. In the second P site, P(2) is bonded in a single-bond geometry to one Au(1), three equivalent P(1), and four equivalent Cl(1) atoms. There are three shorter (2.80 Å) and one longer (2.90 Å) P(2)-Cl(1) bond length. Cl(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), three equivalent P(1), and four equivalent P(2) atoms.