data_Tl2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2MoAu
_chemical_formula_sum   'Tl2 Mo1 Au1'
_cell_volume   89.3
_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
  Tl  Tl2  1  0.77  0.77  0.77  1.0
  Tl  Tl3  1  0.55  0.55  0.55  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.32  0.32  0.32  1.0

data_Tl2MoAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2MoAu
_chemical_formula_sum   'Tl6 Mo3 Au3'
_cell_volume   267.89
_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
  Tl  Tl0  3  0.0  0.0  0.23  1.0
  Tl  Tl1  3  0.0  0.0  0.45  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.68  1.0

Tl Tl Mo Au
MoAuTl2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), three equivalent Tl(2), and four equivalent Tl(1) atoms. All Mo(1)-Au(1) bond lengths are 2.90 Å. All Mo(1)-Tl(2) bond lengths are 3.25 Å. There is one shorter (2.78 Å) and three longer (3.18 Å) Mo(1)-Tl(1) bond lengths. Au(1) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Tl(1), and four equivalent Tl(2) atoms. All Au(1)-Tl(1) bond lengths are 3.25 Å. There is one shorter (2.78 Å) and three longer (3.18 Å) Au(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), three equivalent Au(1), and four equivalent Tl(2) atoms. There is one shorter (2.78 Å) and three longer (3.18 Å) Tl(1)-Tl(2) bond lengths. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to three equivalent Mo(1), four equivalent Au(1), and four equivalent Tl(1) atoms.