The structure described by Ba2TiS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(1), and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. Ti(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Ti(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   9.136
_cell_length_c   12.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   788.541
_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  0.132  0.079  1.0
  Ba  Ba1  1  0.750  0.868  0.921  1.0
  Ba  Ba2  1  0.250  0.632  0.421  1.0
  Ba  Ba3  1  0.750  0.368  0.579  1.0
  Ba  Ba4  1  0.250  0.477  0.826  1.0
  Ba  Ba5  1  0.750  0.523  0.174  1.0
  Ba  Ba6  1  0.250  0.977  0.674  1.0
  Ba  Ba7  1  0.750  0.023  0.326  1.0
  Ti  Ti8  1  0.250  0.227  0.426  1.0
  Ti  Ti9  1  0.750  0.773  0.574  1.0
  Ti  Ti10  1  0.250  0.727  0.074  1.0
  Ti  Ti11  1  0.750  0.273  0.926  1.0
  S  S12  1  0.250  0.308  0.597  1.0
  S  S13  1  0.750  0.692  0.403  1.0
  S  S14  1  0.250  0.808  0.903  1.0
  S  S15  1  0.750  0.192  0.097  1.0
  S  S16  1  0.992  0.831  0.150  1.0
  S  S17  1  0.492  0.169  0.850  1.0
  S  S18  1  0.508  0.331  0.350  1.0
  S  S19  1  0.008  0.669  0.650  1.0
  S  S20  1  0.008  0.169  0.850  1.0
  S  S21  1  0.508  0.831  0.150  1.0
  S  S22  1  0.492  0.669  0.650  1.0
  S  S23  1  0.992  0.331  0.350  1.0
  S  S24  1  0.750  0.018  0.591  1.0
  S  S25  1  0.250  0.982  0.409  1.0
  S  S26  1  0.750  0.518  0.909  1.0
  S  S27  1  0.250  0.482  0.091  1.0
[/CIF]
.
The structure described by Ba2TiS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(1), and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. Ti(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Ti(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   9.136
_cell_length_c   12.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   788.541
_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  0.132  0.079  1.0
  Ba  Ba1  1  0.750  0.868  0.921  1.0
  Ba  Ba2  1  0.250  0.632  0.421  1.0
  Ba  Ba3  1  0.750  0.368  0.579  1.0
  Ba  Ba4  1  0.250  0.477  0.826  1.0
  Ba  Ba5  1  0.750  0.523  0.174  1.0
  Ba  Ba6  1  0.250  0.977  0.674  1.0
  Ba  Ba7  1  0.750  0.023  0.326  1.0
  Ti  Ti8  1  0.250  0.227  0.426  1.0
  Ti  Ti9  1  0.750  0.773  0.574  1.0
  Ti  Ti10  1  0.250  0.727  0.074  1.0
  Ti  Ti11  1  0.750  0.273  0.926  1.0
  S  S12  1  0.250  0.308  0.597  1.0
  S  S13  1  0.750  0.692  0.403  1.0
  S  S14  1  0.250  0.808  0.903  1.0
  S  S15  1  0.750  0.192  0.097  1.0
  S  S16  1  0.992  0.831  0.150  1.0
  S  S17  1  0.492  0.169  0.850  1.0
  S  S18  1  0.508  0.331  0.350  1.0
  S  S19  1  0.008  0.669  0.650  1.0
  S  S20  1  0.008  0.169  0.850  1.0
  S  S21  1  0.508  0.831  0.150  1.0
  S  S22  1  0.492  0.669  0.650  1.0
  S  S23  1  0.992  0.331  0.350  1.0
  S  S24  1  0.750  0.018  0.591  1.0
  S  S25  1  0.250  0.982  0.409  1.0
  S  S26  1  0.750  0.518  0.909  1.0
  S  S27  1  0.250  0.482  0.091  1.0
[/CIF]
.