data_SmBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   6.05
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmBS3
_chemical_formula_sum   'Sm4 B4 S12'
_cell_volume   399.89
_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
  Sm  Sm0  1  0.59  0.41  0.15  1.0
  Sm  Sm1  1  0.87  0.66  0.15  1.0
  Sm  Sm2  1  0.58  0.39  0.59  1.0
  Sm  Sm3  1  0.85  0.64  0.59  1.0
  B  B4  1  0.8  0.6  0.64  1.0
  B  B5  1  0.64  0.45  0.08  1.0
  B  B6  1  0.08  0.42  0.64  1.0
  B  B7  1  0.37  0.62  0.08  1.0
  S  S8  1  0.15  0.04  0.95  1.0
  S  S9  1  0.92  0.23  0.37  1.0
  S  S10  1  0.2  0.84  0.37  1.0
  S  S11  1  0.24  0.21  0.81  1.0
  S  S12  1  0.42  0.03  0.95  1.0
  S  S13  1  0.02  0.68  0.51  1.0
  S  S14  1  0.43  0.37  0.07  1.0
  S  S15  1  0.7  0.66  0.07  1.0
  S  S16  1  0.74  0.39  0.51  1.0
  S  S17  1  0.3  0.01  0.39  1.0
  S  S18  1  0.52  0.82  0.81  1.0
  S  S19  1  0.02  0.02  0.39  1.0

data_SmBS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.05
_cell_length_b   7.45
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmBS3
_chemical_formula_sum   'Sm4 B4 S12'
_cell_volume   399.89
_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
  Sm  Sm0  1  0.34  0.13  0.85  1.0
  Sm  Sm1  1  0.36  0.15  0.41  1.0
  Sm  Sm2  1  0.59  0.41  0.85  1.0
  Sm  Sm3  1  0.61  0.42  0.41  1.0
  B  B4  1  0.38  0.63  0.92  1.0
  B  B5  1  0.4  0.2  0.36  1.0
  B  B6  1  0.55  0.36  0.92  1.0
  B  B7  1  0.58  0.92  0.36  1.0
  S  S8  1  0.16  0.8  0.63  1.0
  S  S9  1  0.18  0.48  0.19  1.0
  S  S10  1  0.32  0.98  0.49  1.0
  S  S11  1  0.34  0.3  0.93  1.0
  S  S12  1  0.61  0.26  0.49  1.0
  S  S13  1  0.63  0.57  0.93  1.0
  S  S14  1  0.77  0.08  0.63  1.0
  S  S15  1  0.79  0.76  0.19  1.0
  S  S16  1  0.96  0.85  0.05  1.0
  S  S17  1  0.97  0.58  0.05  1.0
  S  S18  1  0.98  0.98  0.61  1.0
  S  S19  1  0.99  0.7  0.61  1.0

Sm Sm Sm Sm B B B B S S S S S S S S S S S S
SmBS3 crystallizes in the triclinic P1 space group. There are four inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted L-shaped geometry to one B(2), one S(2), and one S(7) atom. The Sm(1)-B(2) bond length is 0.75 Å. The Sm(1)-S(2) bond length is 3.37 Å. The Sm(1)-S(7) bond length is 1.44 Å. In the second Sm site, Sm(2) is bonded in a single-bond geometry to one S(1), one S(12), one S(2), one S(3), and one S(8) atom. The Sm(2)-S(1) bond length is 3.54 Å. The Sm(2)-S(12) bond length is 3.25 Å. The Sm(2)-S(2) bond length is 3.32 Å. The Sm(2)-S(3) bond length is 3.37 Å. The Sm(2)-S(8) bond length is 1.41 Å. In the third Sm site, Sm(3) is bonded in a distorted single-bond geometry to one S(10), one S(11), one S(4), and one S(9) atom. The Sm(3)-S(10) bond length is 3.54 Å. The Sm(3)-S(11) bond length is 3.32 Å. The Sm(3)-S(4) bond length is 3.37 Å. The Sm(3)-S(9) bond length is 1.41 Å. In the fourth Sm site, Sm(4) is bonded in a distorted bent 150 degrees geometry to one B(1), one B(3), and one S(6) atom. The Sm(4)-B(1) bond length is 0.64 Å. The Sm(4)-B(3) bond length is 2.17 Å. The Sm(4)-S(6) bond length is 1.44 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Sm(4) atom. In the second B site, B(2) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one S(8) atom. The B(2)-S(8) bond length is 1.34 Å. In the third B site, B(3) is bonded in a 3-coordinate geometry to one Sm(4), one S(4), and one S(6) atom. The B(3)-S(4) bond length is 2.37 Å. The B(3)-S(6) bond length is 1.99 Å. In the fourth B site, B(4) is bonded in a single-bond geometry to one S(7) atom. The B(4)-S(7) bond length is 1.62 Å. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to one Sm(2), one S(4), and one S(5) atom. The S(1)-S(4) bond length is 1.74 Å. The S(1)-S(5) bond length is 2.07 Å. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Sm(1), one Sm(2), one S(12), and one S(9) atom. The S(2)-S(12) bond length is 1.50 Å. The S(2)-S(9) bond length is 2.06 Å. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), one S(10), one S(12), and one S(6) atom. The S(3)-S(10) bond length is 1.25 Å. The S(3)-S(12) bond length is 1.71 Å. The S(3)-S(6) bond length is 2.06 Å. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Sm(3), one B(3), one S(1), and one S(5) atom. The S(4)-S(5) bond length is 2.09 Å. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one S(1), one S(11), one S(4), and one S(7) atom. The S(5)-S(11) bond length is 1.92 Å. The S(5)-S(7) bond length is 2.28 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Sm(4), one B(3), one S(12), and one S(3) atom. The S(6)-S(12) bond length is 2.28 Å. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Sm(1), one B(4), and one S(5) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one Sm(2) and one B(2) atom. In the ninth S site, S(9) is bonded in a 1-coordinate geometry to one Sm(3) and one S(2) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Sm(3), one S(12), and one S(3) atom. The S(10)-S(12) bond length is 2.07 Å. In the eleventh S site, S(11) is bonded in a 2-coordinate geometry to one Sm(3) and one S(5) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Sm(2), one S(10), one S(2), one S(3), and one S(6) atom.