The structure described by LiBaBS3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) 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 to one Li(1), three equivalent Ba(1), and one B(1) atom to form a mixture of distorted edge and corner-sharing SBa3LiB trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), three equivalent Ba(1), and one B(1) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Li(1), three equivalent Ba(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaLiBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.775
_cell_length_b   7.664
_cell_length_c   8.792
_cell_angle_alpha   63.640
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.816
_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
  Ba  Ba0  1  0.131  0.686  0.688  1.0
  Ba  Ba1  1  0.369  0.686  0.188  1.0
  Ba  Ba2  1  0.869  0.314  0.312  1.0
  Ba  Ba3  1  0.631  0.314  0.812  1.0
  Li  Li4  1  0.074  0.112  0.795  1.0
  Li  Li5  1  0.574  0.888  0.705  1.0
  Li  Li6  1  0.426  0.112  0.295  1.0
  Li  Li7  1  0.926  0.888  0.205  1.0
  B  B8  1  0.841  0.771  0.920  1.0
  B  B9  1  0.659  0.771  0.420  1.0
  B  B10  1  0.341  0.229  0.580  1.0
  B  B11  1  0.159  0.229  0.080  1.0
  S  S12  1  0.172  0.383  0.509  1.0
  S  S13  1  0.843  0.985  0.712  1.0
  S  S14  1  0.157  0.015  0.288  1.0
  S  S15  1  0.828  0.617  0.491  1.0
  S  S16  1  0.343  0.015  0.788  1.0
  S  S17  1  0.985  0.286  0.954  1.0
  S  S18  1  0.015  0.714  0.046  1.0
  S  S19  1  0.515  0.286  0.454  1.0
  S  S20  1  0.328  0.383  0.009  1.0
  S  S21  1  0.485  0.714  0.546  1.0
  S  S22  1  0.672  0.617  0.991  1.0
  S  S23  1  0.657  0.985  0.212  1.0
[/CIF]
.
The structure described by LiBaBS3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) 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 to one Li(1), three equivalent Ba(1), and one B(1) atom to form a mixture of distorted edge and corner-sharing SBa3LiB trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), three equivalent Ba(1), and one B(1) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Li(1), three equivalent Ba(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaLiBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.775
_cell_length_b   7.664
_cell_length_c   8.792
_cell_angle_alpha   63.640
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.816
_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
  Ba  Ba0  1  0.131  0.686  0.688  1.0
  Ba  Ba1  1  0.369  0.686  0.188  1.0
  Ba  Ba2  1  0.869  0.314  0.312  1.0
  Ba  Ba3  1  0.631  0.314  0.812  1.0
  Li  Li4  1  0.074  0.112  0.795  1.0
  Li  Li5  1  0.574  0.888  0.705  1.0
  Li  Li6  1  0.426  0.112  0.295  1.0
  Li  Li7  1  0.926  0.888  0.205  1.0
  B  B8  1  0.841  0.771  0.920  1.0
  B  B9  1  0.659  0.771  0.420  1.0
  B  B10  1  0.341  0.229  0.580  1.0
  B  B11  1  0.159  0.229  0.080  1.0
  S  S12  1  0.172  0.383  0.509  1.0
  S  S13  1  0.843  0.985  0.712  1.0
  S  S14  1  0.157  0.015  0.288  1.0
  S  S15  1  0.828  0.617  0.491  1.0
  S  S16  1  0.343  0.015  0.788  1.0
  S  S17  1  0.985  0.286  0.954  1.0
  S  S18  1  0.015  0.714  0.046  1.0
  S  S19  1  0.515  0.286  0.454  1.0
  S  S20  1  0.328  0.383  0.009  1.0
  S  S21  1  0.485  0.714  0.546  1.0
  S  S22  1  0.672  0.617  0.991  1.0
  S  S23  1  0.657  0.985  0.212  1.0
[/CIF]
.