data_TbBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   6.11
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbBS3
_chemical_formula_sum   'Tb4 B4 S12'
_cell_volume   387.41
_cell_formula_units_Z   4
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  Tb0  1  0.38  0.76  0.48  1.0
  Tb  Tb1  1  0.76  0.4  0.48  1.0
  Tb  Tb2  1  0.49  0.71  0.86  1.0
  Tb  Tb3  1  0.87  0.34  0.86  1.0
  B  B4  1  0.04  0.68  0.33  1.0
  B  B5  1  0.21  0.43  0.96  1.0
  B  B6  1  0.67  0.48  0.33  1.0
  B  B7  1  0.58  0.62  0.96  1.0
  S  S8  1  0.97  0.04  0.11  1.0
  S  S9  1  0.76  0.82  0.58  1.0
  S  S10  1  0.27  0.07  0.74  1.0
  S  S11  1  0.49  0.28  0.21  1.0
  S  S12  1  0.12  0.88  0.21  1.0
  S  S13  1  0.05  0.31  0.53  1.0
  S  S14  1  0.13  0.23  0.58  1.0
  S  S15  1  0.68  0.75  0.53  1.0
  S  S16  1  0.35  0.02  0.11  1.0
  S  S17  1  0.9  0.09  0.74  1.0
  S  S18  1  0.57  0.36  0.91  1.0
  S  S19  1  0.2  0.8  0.91  1.0

data_TbBS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.11
_cell_length_b   7.25
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbBS3
_chemical_formula_sum   'Tb4 B4 S12'
_cell_volume   387.41
_cell_formula_units_Z   4
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  Tb0  1  0.24  0.62  0.52  1.0
  Tb  Tb1  1  0.29  0.51  0.14  1.0
  Tb  Tb2  1  0.6  0.24  0.52  1.0
  Tb  Tb3  1  0.66  0.13  0.14  1.0
  B  B4  1  0.32  0.96  0.67  1.0
  B  B5  1  0.38  0.42  0.04  1.0
  B  B6  1  0.52  0.33  0.67  1.0
  B  B7  1  0.57  0.79  0.04  1.0
  S  S8  1  0.12  0.88  0.79  1.0
  S  S9  1  0.18  0.24  0.42  1.0
  S  S10  1  0.2  0.8  0.09  1.0
  S  S11  1  0.25  0.32  0.47  1.0
  S  S12  1  0.64  0.43  0.09  1.0
  S  S13  1  0.69  0.95  0.47  1.0
  S  S14  1  0.72  0.51  0.79  1.0
  S  S15  1  0.77  0.87  0.42  1.0
  S  S16  1  0.91  0.1  0.26  1.0
  S  S17  1  0.93  0.73  0.26  1.0
  S  S18  1  0.96  0.03  0.89  1.0
  S  S19  1  0.98  0.65  0.89  1.0

Tb Tb Tb Tb B B B B S S S S S S S S S S S S
TbBS3 crystallizes in the triclinic P1 space group. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted single-bond geometry to one S(3), one S(8), and one S(9) atom. The Tb(1)-S(3) bond length is 3.00 Å. The Tb(1)-S(8) bond length is 2.18 Å. The Tb(1)-S(9) bond length is 3.60 Å. In the second Tb site, Tb(2) is bonded in a 3-coordinate geometry to one B(3), one S(6), and one S(8) atom. The Tb(2)-B(3) bond length is 1.56 Å. The Tb(2)-S(6) bond length is 2.25 Å. The Tb(2)-S(8) bond length is 2.25 Å. In the third Tb site, Tb(3) is bonded in a distorted single-bond geometry to one B(4), one S(12), one S(3), and one S(9) atom. The Tb(3)-B(4) bond length is 1.17 Å. The Tb(3)-S(12) bond length is 2.25 Å. The Tb(3)-S(3) bond length is 2.92 Å. The Tb(3)-S(9) bond length is 3.08 Å. In the fourth Tb site, Tb(4) is bonded in a 2-coordinate geometry to one B(2), one S(1), one S(10), and one S(11) atom. The Tb(4)-B(2) bond length is 2.63 Å. The Tb(4)-S(1) bond length is 3.00 Å. The Tb(4)-S(10) bond length is 1.92 Å. The Tb(4)-S(11) bond length is 2.18 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one S(5) atom. The B(1)-S(5) bond length is 1.73 Å. In the second B site, B(2) is bonded in a distorted L-shaped geometry to one Tb(4) and one S(12) atom. The B(2)-S(12) bond length is 2.31 Å. In the third B site, B(3) is bonded in a 2-coordinate geometry to one Tb(2) and one S(4) atom. The B(3)-S(4) bond length is 2.08 Å. In the fourth B site, B(4) is bonded in a distorted water-like geometry to one Tb(3) and one S(11) atom. The B(4)-S(11) bond length is 1.68 Å. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a bent 150 degrees geometry to one Tb(4) and one S(5) atom. The S(1)-S(5) bond length is 1.63 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one S(8) atom. The S(2)-S(8) bond length is 0.89 Å. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Tb(1), one Tb(3), one S(12), and one S(7) atom. The S(3)-S(12) bond length is 2.28 Å. The S(3)-S(7) bond length is 1.96 Å. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one B(3) and one S(9) atom. The S(4)-S(9) bond length is 2.08 Å. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one B(1), one S(1), and one S(9) atom. The S(5)-S(9) bond length is 2.06 Å. In the sixth S site, S(6) is bonded in a bent 150 degrees geometry to one Tb(2) and one S(7) atom. The S(6)-S(7) bond length is 0.89 Å. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one S(3) and one S(6) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Tb(1), one Tb(2), and one S(2) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(3), one S(12), one S(4), and one S(5) atom. The S(9)-S(12) bond length is 2.51 Å. In the tenth S site, S(10) is bonded in a single-bond geometry to one Tb(4) atom. In the eleventh S site, S(11) is bonded in a distorted L-shaped geometry to one Tb(4) and one B(4) atom. In the twelfth S site, S(12) is bonded in a 2-coordinate geometry to one Tb(3), one B(2), one S(3), and one S(9) atom.