The material described by BaBBiS4 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. B(1) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(2) atoms. Bi(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and one Bi(1) atom. In the third S site, S(3) is bonded to three equivalent Ba(1) and one Bi(1) atom to form a mixture of edge and corner-sharing SBa3Bi trigonal pyramids. is represented by the CIF file [CIF]
data_BaBiBS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.218
_cell_length_b   8.218
_cell_length_c   7.735
_cell_angle_alpha   80.208
_cell_angle_beta   80.208
_cell_angle_gamma   44.901
_symmetry_Int_Tables_number   1
_cell_volume   362.454
_cell_formula_units_Z   2
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  0.819  0.819  0.689  1.0
  Ba  Ba1  1  0.181  0.181  0.311  1.0
  Bi  Bi2  1  0.454  0.454  0.259  1.0
  Bi  Bi3  1  0.546  0.546  0.741  1.0
  B  B4  1  0.896  0.896  0.155  1.0
  B  B5  1  0.104  0.104  0.845  1.0
  S  S6  1  0.965  0.965  0.320  1.0
  S  S7  1  0.612  0.109  0.070  1.0
  S  S8  1  0.109  0.612  0.070  1.0
  S  S9  1  0.342  0.342  0.547  1.0
  S  S10  1  0.658  0.658  0.453  1.0
  S  S11  1  0.891  0.388  0.930  1.0
  S  S12  1  0.388  0.891  0.930  1.0
  S  S13  1  0.035  0.035  0.680  1.0
[/CIF]
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The material described by BaBBiS4 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. B(1) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(2) atoms. Bi(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and one Bi(1) atom. In the third S site, S(3) is bonded to three equivalent Ba(1) and one Bi(1) atom to form a mixture of edge and corner-sharing SBa3Bi trigonal pyramids. is represented by the CIF file [CIF]
data_BaBiBS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.218
_cell_length_b   8.218
_cell_length_c   7.735
_cell_angle_alpha   80.208
_cell_angle_beta   80.208
_cell_angle_gamma   44.901
_symmetry_Int_Tables_number   1
_cell_volume   362.454
_cell_formula_units_Z   2
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  0.819  0.819  0.689  1.0
  Ba  Ba1  1  0.181  0.181  0.311  1.0
  Bi  Bi2  1  0.454  0.454  0.259  1.0
  Bi  Bi3  1  0.546  0.546  0.741  1.0
  B  B4  1  0.896  0.896  0.155  1.0
  B  B5  1  0.104  0.104  0.845  1.0
  S  S6  1  0.965  0.965  0.320  1.0
  S  S7  1  0.612  0.109  0.070  1.0
  S  S8  1  0.109  0.612  0.070  1.0
  S  S9  1  0.342  0.342  0.547  1.0
  S  S10  1  0.658  0.658  0.453  1.0
  S  S11  1  0.891  0.388  0.930  1.0
  S  S12  1  0.388  0.891  0.930  1.0
  S  S13  1  0.035  0.035  0.680  1.0
[/CIF]
.