data_TbTh2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTh2B
_chemical_formula_sum   'Tb1 Th2 B1'
_cell_volume   99.72
_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
  Tb  Tb1  1  0.68  0.68  0.68  1.0
  Th  Th2  1  0.84  0.84  0.84  1.0
  Th  Th3  1  0.52  0.52  0.52  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TbTh2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbTh2B
_chemical_formula_sum   'Tb3 Th6 B3'
_cell_volume   299.16
_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
  Tb  Tb0  3  0.0  0.0  0.32  1.0
  Th  Th1  3  0.0  0.0  0.16  1.0
  Th  Th2  3  0.0  0.0  0.48  1.0
  B  B3  3  0.0  0.0  -0.0  1.0

Tb Th Th B
Tb Th Th B 0 2 o o o 0 1 o o o 1 3 + + + 
Th2TbB crystallizes in the trigonal R3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a linear geometry to one Tb(1) and one B(1) atom. The Th(1)-Tb(1) bond length is 2.04 Å. The Th(1)-B(1) bond length is 2.04 Å. In the second Th site, Th(2) is bonded in a single-bond geometry to one Tb(1) atom. The Th(2)-Tb(1) bond length is 2.04 Å. Tb(1) is bonded to one Th(1), one Th(2), and three equivalent B(1) atoms to form distorted TbTh2B3 trigonal bipyramids that share corners with six equivalent Tb(1)Th2B3 trigonal bipyramids and  a cornercorner with one B(1)Tb3Th trigonal pyramid. All Tb(1)-B(1) bond lengths are 3.01 Å. B(1) is bonded to one Th(1) and three equivalent Tb(1) atoms to form distorted BTb3Th trigonal pyramids that share  a cornercorner with one Tb(1)Th2B3 trigonal bipyramid and corners with six equivalent B(1)Tb3Th trigonal pyramids.