data_Tl4AgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4AgMo
_chemical_formula_sum   'Tl4 Ag1 Mo1'
_cell_volume   171.35
_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  0.51  0.51  0.31  1.0
  Tl  Tl3  1  0.51  0.31  0.51  1.0
  Tl  Tl4  1  0.31  0.51  0.51  1.0
  Tl  Tl5  1  0.31  0.31  0.31  1.0
  Ag  Ag0  1  0.61  0.61  0.61  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_Tl4AgMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   15.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4AgMo
_chemical_formula_sum   'Tl12 Ag3 Mo3'
_cell_volume   514.04
_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  9  0.14  0.07  0.56  1.0
  Tl  Tl1  3  0.0  0.0  0.69  1.0
  Ag  Ag2  3  0.0  0.0  0.39  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Tl Tl Tl Tl Ag Mo
MoAgTl4 crystallizes in the trigonal R3m space group. Mo(1) is bonded to three equivalent Ag(1), three equivalent Tl(2), and six equivalent Tl(1) atoms to form distorted face-sharing MoTl9Ag3 cuboctahedra. All Mo(1)-Ag(1) bond lengths are 3.69 Å. All Mo(1)-Tl(2) bond lengths are 3.62 Å. All Mo(1)-Tl(1) bond lengths are 3.69 Å. Ag(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. All Ag(1)-Tl(1) bond lengths are 2.70 Å. All Ag(1)-Tl(2) bond lengths are 3.62 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent Mo(1), one Ag(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.21 Å. Both Tl(1)-Tl(1) bond lengths are 1.28 Å. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Ag(1), and three equivalent Tl(1) atoms.