The material structure described by BaBSbS4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. B(1) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) 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) and one B(1) atom. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Sb(1) atom to form a mixture of distorted edge and corner-sharing SBa3Sb trigonal pyramids. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one B(1), and one Sb(1) atom. is represented by the CIF file [CIF]
data_BaBSbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.252
_cell_length_b   9.885
_cell_length_c   11.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   732.621
_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  0.250  0.485  0.670  1.0
  Ba  Ba1  1  0.750  0.015  0.170  1.0
  Ba  Ba2  1  0.250  0.985  0.830  1.0
  Ba  Ba3  1  0.750  0.515  0.330  1.0
  B  B4  1  0.250  0.194  0.451  1.0
  B  B5  1  0.750  0.306  0.951  1.0
  B  B6  1  0.250  0.694  0.049  1.0
  B  B7  1  0.750  0.806  0.549  1.0
  Sb  Sb8  1  0.250  0.808  0.461  1.0
  Sb  Sb9  1  0.750  0.692  0.961  1.0
  Sb  Sb10  1  0.250  0.308  0.039  1.0
  Sb  Sb11  1  0.750  0.192  0.539  1.0
  S  S12  1  0.250  0.172  0.601  1.0
  S  S13  1  0.750  0.328  0.101  1.0
  S  S14  1  0.250  0.672  0.899  1.0
  S  S15  1  0.750  0.828  0.399  1.0
  S  S16  1  0.250  0.574  0.410  1.0
  S  S17  1  0.750  0.926  0.910  1.0
  S  S18  1  0.250  0.074  0.090  1.0
  S  S19  1  0.750  0.426  0.590  1.0
  S  S20  1  0.997  0.792  0.628  1.0
  S  S21  1  0.003  0.708  0.128  1.0
  S  S22  1  0.503  0.292  0.872  1.0
  S  S23  1  0.497  0.208  0.372  1.0
  S  S24  1  0.003  0.208  0.372  1.0
  S  S25  1  0.997  0.292  0.872  1.0
  S  S26  1  0.497  0.708  0.128  1.0
  S  S27  1  0.503  0.792  0.628  1.0
[/CIF]
.
The material structure described by BaBSbS4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. B(1) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(3) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) 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) and one B(1) atom. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Sb(1) atom to form a mixture of distorted edge and corner-sharing SBa3Sb trigonal pyramids. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one B(1), and one Sb(1) atom. is represented by the CIF file [CIF]
data_BaBSbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.252
_cell_length_b   9.885
_cell_length_c   11.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   732.621
_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  0.250  0.485  0.670  1.0
  Ba  Ba1  1  0.750  0.015  0.170  1.0
  Ba  Ba2  1  0.250  0.985  0.830  1.0
  Ba  Ba3  1  0.750  0.515  0.330  1.0
  B  B4  1  0.250  0.194  0.451  1.0
  B  B5  1  0.750  0.306  0.951  1.0
  B  B6  1  0.250  0.694  0.049  1.0
  B  B7  1  0.750  0.806  0.549  1.0
  Sb  Sb8  1  0.250  0.808  0.461  1.0
  Sb  Sb9  1  0.750  0.692  0.961  1.0
  Sb  Sb10  1  0.250  0.308  0.039  1.0
  Sb  Sb11  1  0.750  0.192  0.539  1.0
  S  S12  1  0.250  0.172  0.601  1.0
  S  S13  1  0.750  0.328  0.101  1.0
  S  S14  1  0.250  0.672  0.899  1.0
  S  S15  1  0.750  0.828  0.399  1.0
  S  S16  1  0.250  0.574  0.410  1.0
  S  S17  1  0.750  0.926  0.910  1.0
  S  S18  1  0.250  0.074  0.090  1.0
  S  S19  1  0.750  0.426  0.590  1.0
  S  S20  1  0.997  0.792  0.628  1.0
  S  S21  1  0.003  0.708  0.128  1.0
  S  S22  1  0.503  0.292  0.872  1.0
  S  S23  1  0.497  0.208  0.372  1.0
  S  S24  1  0.003  0.208  0.372  1.0
  S  S25  1  0.997  0.292  0.872  1.0
  S  S26  1  0.497  0.708  0.128  1.0
  S  S27  1  0.503  0.792  0.628  1.0
[/CIF]
.