The structure described by Ba2FeS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent Ba(2)S7 pentagonal bipyramids,  a cornercorner with one Fe(1)S4 tetrahedra, edges with four equivalent Ba(2)S7 pentagonal bipyramids, and edges with four equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted FeS4 tetrahedra that share  a cornercorner with one Ba(2)S7 pentagonal bipyramid, corners with two equivalent Fe(1)S4 tetrahedra, and edges with four equivalent Ba(2)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the second S site, S(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Ba2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.173
_cell_length_b   12.100
_cell_length_c   12.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   614.966
_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  0.480  0.825  1.0
  Ba  Ba1  1  0.250  0.020  0.325  1.0
  Ba  Ba2  1  0.750  0.520  0.175  1.0
  Ba  Ba3  1  0.750  0.980  0.675  1.0
  Ba  Ba4  1  0.250  0.671  0.488  1.0
  Ba  Ba5  1  0.250  0.829  0.988  1.0
  Ba  Ba6  1  0.750  0.329  0.512  1.0
  Ba  Ba7  1  0.750  0.171  0.012  1.0
  Fe  Fe8  1  0.250  0.200  0.745  1.0
  Fe  Fe9  1  0.250  0.300  0.245  1.0
  Fe  Fe10  1  0.750  0.800  0.255  1.0
  Fe  Fe11  1  0.750  0.700  0.755  1.0
  S  S12  1  0.250  0.055  0.857  1.0
  S  S13  1  0.250  0.445  0.357  1.0
  S  S14  1  0.750  0.945  0.143  1.0
  S  S15  1  0.750  0.555  0.643  1.0
  S  S16  1  0.250  0.145  0.569  1.0
  S  S17  1  0.250  0.355  0.069  1.0
  S  S18  1  0.750  0.855  0.431  1.0
  S  S19  1  0.750  0.645  0.931  1.0
  S  S20  1  0.250  0.737  0.234  1.0
  S  S21  1  0.250  0.763  0.734  1.0
  S  S22  1  0.750  0.263  0.766  1.0
  S  S23  1  0.750  0.237  0.266  1.0
[/CIF]
.
The structure described by Ba2FeS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent Ba(2)S7 pentagonal bipyramids,  a cornercorner with one Fe(1)S4 tetrahedra, edges with four equivalent Ba(2)S7 pentagonal bipyramids, and edges with four equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted FeS4 tetrahedra that share  a cornercorner with one Ba(2)S7 pentagonal bipyramid, corners with two equivalent Fe(1)S4 tetrahedra, and edges with four equivalent Ba(2)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the second S site, S(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the third S site, S(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Ba2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.173
_cell_length_b   12.100
_cell_length_c   12.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   614.966
_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  0.480  0.825  1.0
  Ba  Ba1  1  0.250  0.020  0.325  1.0
  Ba  Ba2  1  0.750  0.520  0.175  1.0
  Ba  Ba3  1  0.750  0.980  0.675  1.0
  Ba  Ba4  1  0.250  0.671  0.488  1.0
  Ba  Ba5  1  0.250  0.829  0.988  1.0
  Ba  Ba6  1  0.750  0.329  0.512  1.0
  Ba  Ba7  1  0.750  0.171  0.012  1.0
  Fe  Fe8  1  0.250  0.200  0.745  1.0
  Fe  Fe9  1  0.250  0.300  0.245  1.0
  Fe  Fe10  1  0.750  0.800  0.255  1.0
  Fe  Fe11  1  0.750  0.700  0.755  1.0
  S  S12  1  0.250  0.055  0.857  1.0
  S  S13  1  0.250  0.445  0.357  1.0
  S  S14  1  0.750  0.945  0.143  1.0
  S  S15  1  0.750  0.555  0.643  1.0
  S  S16  1  0.250  0.145  0.569  1.0
  S  S17  1  0.250  0.355  0.069  1.0
  S  S18  1  0.750  0.855  0.431  1.0
  S  S19  1  0.750  0.645  0.931  1.0
  S  S20  1  0.250  0.737  0.234  1.0
  S  S21  1  0.250  0.763  0.734  1.0
  S  S22  1  0.750  0.263  0.766  1.0
  S  S23  1  0.750  0.237  0.266  1.0
[/CIF]
.