The material described by Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 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(1), one S(2), one S(5), one S(6), two equivalent S(3), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(5), one S(6), two equivalent S(4), and two equivalent Br(2) atoms. Sn(1) is bonded in a 6-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and one Br(1) atom. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one S(3), one S(5), and two equivalent S(1) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one S(4), one S(6), and two equivalent S(2) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(2), one Sn(1), and one Ge(1) atom to form distorted SBa2SnGe trigonal pyramids that share  a cornercorner with one S(4)Ba4SnGe octahedra,  a cornercorner with one S(3)Ba4Ge square pyramid,  a cornercorner with one S(5)Ba4Ge square pyramid,  a cornercorner with one Br(1)Ba4Sn square pyramid, corners with two equivalent S(6)Ba4Ge square pyramids,  an edgeedge with one S(4)Ba4SnGe octahedra,  an edgeedge with one S(3)Ba4Ge square pyramid,  an edgeedge with one S(5)Ba4Ge square pyramid,  an edgeedge with one Br(1)Ba4Sn square pyramid, and  an edgeedge with one S(1)Ba2SnGe trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Sn(1), and one Ge(2) atom. In the third S site, S(3) is bonded to four equivalent Ba(1) and one Ge(1) atom to form distorted SBa4Ge square pyramids that share corners with two equivalent S(5)Ba4Ge square pyramids, corners with two equivalent S(6)Ba4Ge square pyramids, corners with four equivalent S(3)Ba4Ge square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(6)Ba4Ge square pyramid, edges with four equivalent Br(1)Ba4Sn square pyramids, edges with two equivalent S(1)Ba2SnGe trigonal pyramids, and  a faceface with one S(5)Ba4Ge square pyramid. In the fourth S site, S(4) is bonded to four equivalent Ba(2), one Sn(1), and one Ge(2) atom to form distorted SBa4SnGe octahedra that share corners with four equivalent S(4)Ba4SnGe octahedra,  a cornercorner with one Br(1)Ba4Sn square pyramid, corners with two equivalent S(5)Ba4Ge square pyramids, corners with two equivalent S(6)Ba4Ge square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(5)Ba4Ge square pyramid, edges with two equivalent S(1)Ba2SnGe trigonal pyramids, and  a faceface with one S(6)Ba4Ge square pyramid. The corner-sharing octahedral tilt angles are 30°. In the fifth S site, S(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form distorted SBa4Ge square pyramids that share corners with two equivalent S(4)Ba4SnGe octahedra, corners with two equivalent S(3)Ba4Ge square pyramids, corners with two equivalent Br(1)Ba4Sn square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(4)Ba4SnGe octahedra,  an edgeedge with one Br(1)Ba4Sn square pyramid, edges with two equivalent S(6)Ba4Ge square pyramids, edges with two equivalent S(1)Ba2SnGe trigonal pyramids, and  a faceface with one S(3)Ba4Ge square pyramid. The corner-sharing octahedral tilt angles are 60°. In the sixth S site, S(6) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ge(2) atom to form SBa4Ge square pyramids that share corners with two equivalent S(4)Ba4SnGe octahedra, corners with two equivalent S(3)Ba4Ge square pyramids, corners with two equivalent Br(1)Ba4Sn square pyramids, corners with four equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(3)Ba4Ge square pyramid,  an edgeedge with one Br(1)Ba4Sn square pyramid, edges with two equivalent S(5)Ba4Ge square pyramids, and  a faceface with one S(4)Ba4SnGe octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Ba(1) and one Sn(1) atom to form BrBa4Sn square pyramids that share  a cornercorner with one S(4)Ba4SnGe octahedra, corners with two equivalent S(5)Ba4Ge square pyramids, corners with two equivalent S(6)Ba4Ge square pyramids, corners with four equivalent Br(1)Ba4Sn square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(5)Ba4Ge square pyramid,  an edgeedge with one S(6)Ba4Ge square pyramid, edges with four equivalent S(3)Ba4Ge square pyramids, and edges with two equivalent S(1)Ba2SnGe trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second Br site, Br(2) is bonded in a square co-planar geometry to four equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4SnGe2(S4Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.107
_cell_length_b   9.293
_cell_length_c   12.109
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1024.766
_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  0.886  0.741  0.082  1.0
  Ba  Ba1  1  0.602  0.255  0.573  1.0
  Ba  Ba2  1  0.102  0.245  0.427  1.0
  Ba  Ba3  1  0.386  0.759  0.918  1.0
  Ba  Ba4  1  0.102  0.755  0.427  1.0
  Ba  Ba5  1  0.386  0.241  0.918  1.0
  Ba  Ba6  1  0.886  0.259  0.082  1.0
  Ba  Ba7  1  0.602  0.745  0.573  1.0
  Sn  Sn8  1  0.023  0.500  0.732  1.0
  Sn  Sn9  1  0.523  0.000  0.268  1.0
  Ge  Ge10  1  0.694  0.500  0.850  1.0
  Ge  Ge11  1  0.799  0.500  0.340  1.0
  Ge  Ge12  1  0.299  0.000  0.660  1.0
  Ge  Ge13  1  0.194  0.000  0.150  1.0
  S  S14  1  0.830  0.693  0.807  1.0
  S  S15  1  0.702  0.286  0.313  1.0
  S  S16  1  0.202  0.214  0.687  1.0
  S  S17  1  0.330  0.807  0.193  1.0
  S  S18  1  0.202  0.786  0.687  1.0
  S  S19  1  0.330  0.193  0.193  1.0
  S  S20  1  0.830  0.307  0.807  1.0
  S  S21  1  0.702  0.714  0.313  1.0
  S  S22  1  0.631  0.500  0.027  1.0
  S  S23  1  0.862  0.500  0.526  1.0
  S  S24  1  0.362  0.000  0.474  1.0
  S  S25  1  0.131  0.000  0.973  1.0
  S  S26  1  0.990  0.000  0.249  1.0
  S  S27  1  0.514  0.000  0.751  1.0
  S  S28  1  0.014  0.500  0.249  1.0
  S  S29  1  0.490  0.500  0.751  1.0
  Br  Br30  1  0.144  0.500  0.973  1.0
  Br  Br31  1  0.357  0.500  0.463  1.0
  Br  Br32  1  0.857  0.000  0.537  1.0
  Br  Br33  1  0.644  0.000  0.027  1.0
[/CIF]
.
The material described by Ba4Ge2SnS8Br2 crystallizes in the orthorhombic Pmn2_1 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(1), one S(2), one S(5), one S(6), two equivalent S(3), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(5), one S(6), two equivalent S(4), and two equivalent Br(2) atoms. Sn(1) is bonded in a 6-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and one Br(1) atom. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one S(3), one S(5), and two equivalent S(1) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one S(4), one S(6), and two equivalent S(2) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(2), one Sn(1), and one Ge(1) atom to form distorted SBa2SnGe trigonal pyramids that share  a cornercorner with one S(4)Ba4SnGe octahedra,  a cornercorner with one S(3)Ba4Ge square pyramid,  a cornercorner with one S(5)Ba4Ge square pyramid,  a cornercorner with one Br(1)Ba4Sn square pyramid, corners with two equivalent S(6)Ba4Ge square pyramids,  an edgeedge with one S(4)Ba4SnGe octahedra,  an edgeedge with one S(3)Ba4Ge square pyramid,  an edgeedge with one S(5)Ba4Ge square pyramid,  an edgeedge with one Br(1)Ba4Sn square pyramid, and  an edgeedge with one S(1)Ba2SnGe trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Sn(1), and one Ge(2) atom. In the third S site, S(3) is bonded to four equivalent Ba(1) and one Ge(1) atom to form distorted SBa4Ge square pyramids that share corners with two equivalent S(5)Ba4Ge square pyramids, corners with two equivalent S(6)Ba4Ge square pyramids, corners with four equivalent S(3)Ba4Ge square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(6)Ba4Ge square pyramid, edges with four equivalent Br(1)Ba4Sn square pyramids, edges with two equivalent S(1)Ba2SnGe trigonal pyramids, and  a faceface with one S(5)Ba4Ge square pyramid. In the fourth S site, S(4) is bonded to four equivalent Ba(2), one Sn(1), and one Ge(2) atom to form distorted SBa4SnGe octahedra that share corners with four equivalent S(4)Ba4SnGe octahedra,  a cornercorner with one Br(1)Ba4Sn square pyramid, corners with two equivalent S(5)Ba4Ge square pyramids, corners with two equivalent S(6)Ba4Ge square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(5)Ba4Ge square pyramid, edges with two equivalent S(1)Ba2SnGe trigonal pyramids, and  a faceface with one S(6)Ba4Ge square pyramid. The corner-sharing octahedral tilt angles are 30°. In the fifth S site, S(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form distorted SBa4Ge square pyramids that share corners with two equivalent S(4)Ba4SnGe octahedra, corners with two equivalent S(3)Ba4Ge square pyramids, corners with two equivalent Br(1)Ba4Sn square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(4)Ba4SnGe octahedra,  an edgeedge with one Br(1)Ba4Sn square pyramid, edges with two equivalent S(6)Ba4Ge square pyramids, edges with two equivalent S(1)Ba2SnGe trigonal pyramids, and  a faceface with one S(3)Ba4Ge square pyramid. The corner-sharing octahedral tilt angles are 60°. In the sixth S site, S(6) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ge(2) atom to form SBa4Ge square pyramids that share corners with two equivalent S(4)Ba4SnGe octahedra, corners with two equivalent S(3)Ba4Ge square pyramids, corners with two equivalent Br(1)Ba4Sn square pyramids, corners with four equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(3)Ba4Ge square pyramid,  an edgeedge with one Br(1)Ba4Sn square pyramid, edges with two equivalent S(5)Ba4Ge square pyramids, and  a faceface with one S(4)Ba4SnGe octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Ba(1) and one Sn(1) atom to form BrBa4Sn square pyramids that share  a cornercorner with one S(4)Ba4SnGe octahedra, corners with two equivalent S(5)Ba4Ge square pyramids, corners with two equivalent S(6)Ba4Ge square pyramids, corners with four equivalent Br(1)Ba4Sn square pyramids, corners with two equivalent S(1)Ba2SnGe trigonal pyramids,  an edgeedge with one S(5)Ba4Ge square pyramid,  an edgeedge with one S(6)Ba4Ge square pyramid, edges with four equivalent S(3)Ba4Ge square pyramids, and edges with two equivalent S(1)Ba2SnGe trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second Br site, Br(2) is bonded in a square co-planar geometry to four equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4SnGe2(S4Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.107
_cell_length_b   9.293
_cell_length_c   12.109
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1024.766
_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  0.886  0.741  0.082  1.0
  Ba  Ba1  1  0.602  0.255  0.573  1.0
  Ba  Ba2  1  0.102  0.245  0.427  1.0
  Ba  Ba3  1  0.386  0.759  0.918  1.0
  Ba  Ba4  1  0.102  0.755  0.427  1.0
  Ba  Ba5  1  0.386  0.241  0.918  1.0
  Ba  Ba6  1  0.886  0.259  0.082  1.0
  Ba  Ba7  1  0.602  0.745  0.573  1.0
  Sn  Sn8  1  0.023  0.500  0.732  1.0
  Sn  Sn9  1  0.523  0.000  0.268  1.0
  Ge  Ge10  1  0.694  0.500  0.850  1.0
  Ge  Ge11  1  0.799  0.500  0.340  1.0
  Ge  Ge12  1  0.299  0.000  0.660  1.0
  Ge  Ge13  1  0.194  0.000  0.150  1.0
  S  S14  1  0.830  0.693  0.807  1.0
  S  S15  1  0.702  0.286  0.313  1.0
  S  S16  1  0.202  0.214  0.687  1.0
  S  S17  1  0.330  0.807  0.193  1.0
  S  S18  1  0.202  0.786  0.687  1.0
  S  S19  1  0.330  0.193  0.193  1.0
  S  S20  1  0.830  0.307  0.807  1.0
  S  S21  1  0.702  0.714  0.313  1.0
  S  S22  1  0.631  0.500  0.027  1.0
  S  S23  1  0.862  0.500  0.526  1.0
  S  S24  1  0.362  0.000  0.474  1.0
  S  S25  1  0.131  0.000  0.973  1.0
  S  S26  1  0.990  0.000  0.249  1.0
  S  S27  1  0.514  0.000  0.751  1.0
  S  S28  1  0.014  0.500  0.249  1.0
  S  S29  1  0.490  0.500  0.751  1.0
  Br  Br30  1  0.144  0.500  0.973  1.0
  Br  Br31  1  0.357  0.500  0.463  1.0
  Br  Br32  1  0.857  0.000  0.537  1.0
  Br  Br33  1  0.644  0.000  0.027  1.0
[/CIF]
.