data_TlBMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBMo4
_chemical_formula_sum   'Tl1 B1 Mo4'
_cell_volume   102.77
_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  0.58  0.58  0.58  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.65  0.65  0.79  1.0
  Mo  Mo2  1  0.65  0.79  0.65  1.0
  Mo  Mo3  1  0.79  0.65  0.65  1.0
  Mo  Mo4  1  0.79  0.79  0.79  1.0

data_TlBMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlBMo4
_chemical_formula_sum   'Tl3 B3 Mo12'
_cell_volume   308.31
_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  0.42  1.0
  B  B1  3  0.0  0.0  1.0  1.0
  Mo  Mo2  9  0.05  0.09  0.31  1.0
  Mo  Mo3  3  0.0  0.0  0.21  1.0

Tl B Mo Mo Mo Mo
Mo4TlB crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent Mo(1), three equivalent Tl(1), and one B(1) atom. All Mo(2)-Mo(1) bond lengths are 1.26 Å. All Mo(2)-Tl(1) bond lengths are 3.42 Å. The Mo(2)-B(1) bond length is 2.74 Å. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), one Tl(1), and two equivalent B(1) atoms. Both Mo(1)-Mo(1) bond lengths are 0.73 Å. The Mo(1)-Tl(1) bond length is 1.58 Å. Both Mo(1)-B(1) bond lengths are 2.87 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(2) atoms. B(1) is bonded to one Mo(2) and six equivalent Mo(1) atoms to form distorted corner-sharing BMo7 hexagonal pyramids.