The compound described by SmBS3 crystallizes in the orthorhombic Pna2_1 space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Sm(1) and one B(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Sm(1) and one B(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Sm(1) and one B(1) atom. is represented by the CIF card [CIF]
data_SmBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.056
_cell_length_b   7.408
_cell_length_c   8.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.902
_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  0.937  0.882  0.758  1.0
  Sm  Sm1  1  0.563  0.382  0.758  1.0
  Sm  Sm2  1  0.437  0.618  0.258  1.0
  Sm  Sm3  1  0.063  0.118  0.258  1.0
  B  B4  1  0.401  0.856  0.928  1.0
  B  B5  1  0.599  0.144  0.428  1.0
  B  B6  1  0.099  0.356  0.928  1.0
  B  B7  1  0.901  0.644  0.428  1.0
  S  S8  1  0.668  0.674  0.556  1.0
  S  S9  1  0.635  0.705  0.957  1.0
  S  S10  1  0.865  0.205  0.957  1.0
  S  S11  1  0.135  0.795  0.457  1.0
  S  S12  1  0.832  0.174  0.556  1.0
  S  S13  1  0.888  0.496  0.267  1.0
  S  S14  1  0.112  0.504  0.767  1.0
  S  S15  1  0.388  0.004  0.767  1.0
  S  S16  1  0.612  0.996  0.267  1.0
  S  S17  1  0.332  0.326  0.056  1.0
  S  S18  1  0.365  0.295  0.457  1.0
  S  S19  1  0.168  0.826  0.056  1.0
[/CIF]
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The compound described by SmBS3 crystallizes in the orthorhombic Pna2_1 space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent S(3), three equivalent S(1), and three equivalent S(2) atoms. B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Sm(1) and one B(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Sm(1) and one B(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Sm(1) and one B(1) atom. is represented by the CIF card [CIF]
data_SmBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.056
_cell_length_b   7.408
_cell_length_c   8.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.902
_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  0.937  0.882  0.758  1.0
  Sm  Sm1  1  0.563  0.382  0.758  1.0
  Sm  Sm2  1  0.437  0.618  0.258  1.0
  Sm  Sm3  1  0.063  0.118  0.258  1.0
  B  B4  1  0.401  0.856  0.928  1.0
  B  B5  1  0.599  0.144  0.428  1.0
  B  B6  1  0.099  0.356  0.928  1.0
  B  B7  1  0.901  0.644  0.428  1.0
  S  S8  1  0.668  0.674  0.556  1.0
  S  S9  1  0.635  0.705  0.957  1.0
  S  S10  1  0.865  0.205  0.957  1.0
  S  S11  1  0.135  0.795  0.457  1.0
  S  S12  1  0.832  0.174  0.556  1.0
  S  S13  1  0.888  0.496  0.267  1.0
  S  S14  1  0.112  0.504  0.767  1.0
  S  S15  1  0.388  0.004  0.767  1.0
  S  S16  1  0.612  0.996  0.267  1.0
  S  S17  1  0.332  0.326  0.056  1.0
  S  S18  1  0.365  0.295  0.457  1.0
  S  S19  1  0.168  0.826  0.056  1.0
[/CIF]
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