data_PmTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmTlAu2
_chemical_formula_sum   'Pm1 Tl1 Au2'
_cell_volume   94.34
_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
  Pm  Pm0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.61  0.61  0.61  1.0
  Au  Au2  1  0.42  0.42  0.42  1.0
  Au  Au3  1  0.81  0.81  0.81  1.0

data_PmTlAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PmTlAu2
_chemical_formula_sum   'Pm3 Tl3 Au6'
_cell_volume   283.02
_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
  Pm  Pm0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.39  1.0
  Au  Au2  3  0.0  0.0  0.19  1.0
  Au  Au3  3  0.0  0.0  0.58  1.0

Pm Tl Au Au
Pm Tl Au Au 0 3 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
PmAu2Tl crystallizes in the trigonal R3m space group. Pm(1) is bonded in a distorted single-bond geometry to one Au(2) and three equivalent Au(1) atoms. The Pm(1)-Au(2) bond length is 2.42 Å. All Pm(1)-Au(1) bond lengths are 3.14 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Pm(1) and one Tl(1) atom to form distorted corner-sharing AuPm3Tl tetrahedra. The Au(1)-Tl(1) bond length is 2.42 Å. In the second Au site, Au(2) is bonded in a linear geometry to one Pm(1) and one Tl(1) atom. The Au(2)-Tl(1) bond length is 2.42 Å. Tl(1) is bonded in a distorted linear geometry to one Au(1) and one Au(2) atom.