data_TlB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB4Mo
_chemical_formula_sum   'Tl1 B4 Mo1'
_cell_volume   66.44
_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  Tl5  1  0.61  0.61  0.61  1.0
  B  B0  1  0.23  0.23  0.2  1.0
  B  B1  1  0.23  0.2  0.23  1.0
  B  B2  1  0.2  0.23  0.23  1.0
  B  B3  1  0.2  0.2  0.2  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_TlB4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlB4Mo
_chemical_formula_sum   'Tl3 B12 Mo3'
_cell_volume   199.33
_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  0.39  1.0
  B  B1  9  0.03  0.01  0.78  1.0
  B  B2  3  0.0  0.0  0.8  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Tl B B B B Mo
Tl B B B B Mo 0 4 o o + 0 4 o + o 0 4 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 5 o + + 0 5 + o + 0 5 + + o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o + o 1 5 + o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 + o o 2 5 o o + 2 5 o o o 3 4 o o o 3 5 o + o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 + o o 4 5 o o + 4 5 o o o 
MoTlB4 crystallizes in the trigonal R3m space group. Mo(1) is bonded to three equivalent Tl(1) and one B(2) atom to form distorted corner-sharing MoTl3B tetrahedra. All Mo(1)-Tl(1) bond lengths are 2.71 Å. The Mo(1)-B(2) bond length is 2.17 Å. Tl(1) is bonded in a distorted hexagonal planar geometry to three equivalent Mo(1) and three equivalent B(1) atoms. All Tl(1)-B(1) bond lengths are 2.59 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to one Tl(1), one B(2), and two equivalent B(1) atoms. The B(1)-B(2) bond length is 0.31 Å. Both B(1)-B(1) bond lengths are 0.18 Å. In the second B site, B(2) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent B(1) atoms.