The crystal structure described by Ba4GeSiS8 crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(3), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(4), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(5), two equivalent S(3), two equivalent S(6), and four equivalent S(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one S(6), two equivalent S(4), two equivalent S(5), and four equivalent S(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(3), one S(5), and two equivalent S(2) atoms. Si(1) is bonded in a tetrahedral geometry to one S(4), one S(6), and two equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and one Si(1) atom to form distorted SBa4Si square pyramids that share corners with four equivalent S(1)Ba4Si square pyramids,  a cornercorner with one S(5)Ba4Ge trigonal bipyramid, corners with two equivalent S(2)Ba4Ge trigonal bipyramids, corners with four equivalent S(6)Ba4Si trigonal bipyramids,  an edgeedge with one S(1)Ba4Si square pyramid,  an edgeedge with one S(2)Ba4Ge trigonal bipyramid,  an edgeedge with one S(5)Ba4Ge trigonal bipyramid,  an edgeedge with one S(6)Ba4Si trigonal bipyramid, and  a faceface with one S(1)Ba4Si square pyramid. In the second S site, S(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(4), and one Ge(1) atom to form distorted SBa4Ge trigonal bipyramids that share corners with two equivalent S(1)Ba4Si square pyramids,  a cornercorner with one S(6)Ba4Si trigonal bipyramid, corners with four equivalent S(2)Ba4Ge trigonal bipyramids, corners with four equivalent S(5)Ba4Ge trigonal bipyramids,  an edgeedge with one S(1)Ba4Si square pyramid,  an edgeedge with one S(2)Ba4Ge trigonal bipyramid,  an edgeedge with one S(5)Ba4Ge trigonal bipyramid,  an edgeedge with one S(6)Ba4Si trigonal bipyramid, and  a faceface with one S(2)Ba4Ge trigonal bipyramid. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Ge(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Ba(4), and one Si(1) atom. In the fifth S site, S(5) is bonded to one Ba(1), one Ba(3), two equivalent Ba(4), and one Ge(1) atom to form distorted SBa4Ge trigonal bipyramids that share corners with two equivalent S(1)Ba4Si square pyramids, corners with two equivalent S(5)Ba4Ge trigonal bipyramids, corners with eight equivalent S(2)Ba4Ge trigonal bipyramids, edges with two equivalent S(1)Ba4Si square pyramids, edges with two equivalent S(2)Ba4Ge trigonal bipyramids, and edges with two equivalent S(6)Ba4Si trigonal bipyramids. In the sixth S site, S(6) is bonded to one Ba(2), one Ba(4), two equivalent Ba(3), and one Si(1) atom to form distorted SBa4Si trigonal bipyramids that share corners with eight equivalent S(1)Ba4Si square pyramids, corners with two equivalent S(2)Ba4Ge trigonal bipyramids, corners with two equivalent S(6)Ba4Si trigonal bipyramids, edges with two equivalent S(1)Ba4Si square pyramids, edges with two equivalent S(2)Ba4Ge trigonal bipyramids, and edges with two equivalent S(5)Ba4Ge trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba4SiGeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.860
_cell_length_b   9.064
_cell_length_c   12.465
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   775.090
_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  0.500  0.372  0.328  1.0
  Ba  Ba1  1  0.500  0.872  0.672  1.0
  Ba  Ba2  1  0.000  0.629  0.167  1.0
  Ba  Ba3  1  0.000  0.129  0.833  1.0
  Ba  Ba4  1  0.500  0.019  0.081  1.0
  Ba  Ba5  1  0.500  0.519  0.919  1.0
  Ba  Ba6  1  0.000  0.981  0.418  1.0
  Ba  Ba7  1  0.000  0.481  0.582  1.0
  Si  Si8  1  0.000  0.731  0.825  1.0
  Si  Si9  1  0.000  0.231  0.175  1.0
  Ge  Ge10  1  0.500  0.270  0.674  1.0
  Ge  Ge11  1  0.500  0.770  0.326  1.0
  S  S12  1  0.254  0.324  0.106  1.0
  S  S13  1  0.746  0.824  0.894  1.0
  S  S14  1  0.766  0.671  0.394  1.0
  S  S15  1  0.234  0.171  0.606  1.0
  S  S16  1  0.234  0.671  0.394  1.0
  S  S17  1  0.766  0.171  0.606  1.0
  S  S18  1  0.746  0.324  0.106  1.0
  S  S19  1  0.254  0.824  0.894  1.0
  S  S20  1  0.500  0.190  0.844  1.0
  S  S21  1  0.500  0.690  0.156  1.0
  S  S22  1  0.000  0.806  0.662  1.0
  S  S23  1  0.000  0.306  0.338  1.0
  S  S24  1  0.500  0.013  0.348  1.0
  S  S25  1  0.500  0.513  0.652  1.0
  S  S26  1  0.000  0.997  0.155  1.0
  S  S27  1  0.000  0.497  0.845  1.0
[/CIF]
.
The crystal structure described by Ba4GeSiS8 crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(3), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(4), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(5), two equivalent S(3), two equivalent S(6), and four equivalent S(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one S(6), two equivalent S(4), two equivalent S(5), and four equivalent S(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(3), one S(5), and two equivalent S(2) atoms. Si(1) is bonded in a tetrahedral geometry to one S(4), one S(6), and two equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and one Si(1) atom to form distorted SBa4Si square pyramids that share corners with four equivalent S(1)Ba4Si square pyramids,  a cornercorner with one S(5)Ba4Ge trigonal bipyramid, corners with two equivalent S(2)Ba4Ge trigonal bipyramids, corners with four equivalent S(6)Ba4Si trigonal bipyramids,  an edgeedge with one S(1)Ba4Si square pyramid,  an edgeedge with one S(2)Ba4Ge trigonal bipyramid,  an edgeedge with one S(5)Ba4Ge trigonal bipyramid,  an edgeedge with one S(6)Ba4Si trigonal bipyramid, and  a faceface with one S(1)Ba4Si square pyramid. In the second S site, S(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(4), and one Ge(1) atom to form distorted SBa4Ge trigonal bipyramids that share corners with two equivalent S(1)Ba4Si square pyramids,  a cornercorner with one S(6)Ba4Si trigonal bipyramid, corners with four equivalent S(2)Ba4Ge trigonal bipyramids, corners with four equivalent S(5)Ba4Ge trigonal bipyramids,  an edgeedge with one S(1)Ba4Si square pyramid,  an edgeedge with one S(2)Ba4Ge trigonal bipyramid,  an edgeedge with one S(5)Ba4Ge trigonal bipyramid,  an edgeedge with one S(6)Ba4Si trigonal bipyramid, and  a faceface with one S(2)Ba4Ge trigonal bipyramid. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Ge(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Ba(4), and one Si(1) atom. In the fifth S site, S(5) is bonded to one Ba(1), one Ba(3), two equivalent Ba(4), and one Ge(1) atom to form distorted SBa4Ge trigonal bipyramids that share corners with two equivalent S(1)Ba4Si square pyramids, corners with two equivalent S(5)Ba4Ge trigonal bipyramids, corners with eight equivalent S(2)Ba4Ge trigonal bipyramids, edges with two equivalent S(1)Ba4Si square pyramids, edges with two equivalent S(2)Ba4Ge trigonal bipyramids, and edges with two equivalent S(6)Ba4Si trigonal bipyramids. In the sixth S site, S(6) is bonded to one Ba(2), one Ba(4), two equivalent Ba(3), and one Si(1) atom to form distorted SBa4Si trigonal bipyramids that share corners with eight equivalent S(1)Ba4Si square pyramids, corners with two equivalent S(2)Ba4Ge trigonal bipyramids, corners with two equivalent S(6)Ba4Si trigonal bipyramids, edges with two equivalent S(1)Ba4Si square pyramids, edges with two equivalent S(2)Ba4Ge trigonal bipyramids, and edges with two equivalent S(5)Ba4Ge trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba4SiGeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.860
_cell_length_b   9.064
_cell_length_c   12.465
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   775.090
_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  0.500  0.372  0.328  1.0
  Ba  Ba1  1  0.500  0.872  0.672  1.0
  Ba  Ba2  1  0.000  0.629  0.167  1.0
  Ba  Ba3  1  0.000  0.129  0.833  1.0
  Ba  Ba4  1  0.500  0.019  0.081  1.0
  Ba  Ba5  1  0.500  0.519  0.919  1.0
  Ba  Ba6  1  0.000  0.981  0.418  1.0
  Ba  Ba7  1  0.000  0.481  0.582  1.0
  Si  Si8  1  0.000  0.731  0.825  1.0
  Si  Si9  1  0.000  0.231  0.175  1.0
  Ge  Ge10  1  0.500  0.270  0.674  1.0
  Ge  Ge11  1  0.500  0.770  0.326  1.0
  S  S12  1  0.254  0.324  0.106  1.0
  S  S13  1  0.746  0.824  0.894  1.0
  S  S14  1  0.766  0.671  0.394  1.0
  S  S15  1  0.234  0.171  0.606  1.0
  S  S16  1  0.234  0.671  0.394  1.0
  S  S17  1  0.766  0.171  0.606  1.0
  S  S18  1  0.746  0.324  0.106  1.0
  S  S19  1  0.254  0.824  0.894  1.0
  S  S20  1  0.500  0.190  0.844  1.0
  S  S21  1  0.500  0.690  0.156  1.0
  S  S22  1  0.000  0.806  0.662  1.0
  S  S23  1  0.000  0.306  0.338  1.0
  S  S24  1  0.500  0.013  0.348  1.0
  S  S25  1  0.500  0.513  0.652  1.0
  S  S26  1  0.000  0.997  0.155  1.0
  S  S27  1  0.000  0.497  0.845  1.0
[/CIF]
.