data_TlGaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaB
_chemical_formula_sum   'Tl1 Ga1 B1'
_cell_volume   63.69
_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  0.58  0.58  0.58  1.0
  Ga  Ga1  1  0.17  0.17  0.17  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TlGaB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlGaB
_chemical_formula_sum   'Tl3 Ga3 B3'
_cell_volume   191.07
_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
  Ga  Ga1  3  0.0  0.0  0.83  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Tl Ga B
Tl Ga B 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 
TlGaB crystallizes in the trigonal R3m space group. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Ga(1) and three equivalent B(1) atoms. All Tl(1)-Ga(1) bond lengths are 2.74 Å. All Tl(1)-B(1) bond lengths are 2.74 Å. Ga(1) is bonded to three equivalent Tl(1) and one B(1) atom to form distorted GaTl3B tetrahedra that share corners with three equivalent B(1)Tl3Ga tetrahedra, corners with six equivalent Ga(1)Tl3B tetrahedra, and edges with three equivalent B(1)Tl3Ga tetrahedra. The Ga(1)-B(1) bond length is 1.86 Å. B(1) is bonded to three equivalent Tl(1) and one Ga(1) atom to form BTl3Ga tetrahedra that share corners with three equivalent Ga(1)Tl3B tetrahedra, corners with six equivalent B(1)Tl3Ga tetrahedra, and edges with three equivalent Ga(1)Tl3B tetrahedra.