The material described by Ba9(LaS6)2 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(4); two equivalent S(2); and three equivalent S(1,3) atoms to form BaS6 octahedra that share  a cornercorner with one Ba(2)S6 octahedra, corners with two equivalent Ba(4)S6 octahedra, corners with two equivalent La(1)S6 octahedra,  an edgeedge with one Ba(2)S6 octahedra, edges with two equivalent Ba(4)S6 octahedra, edges with two equivalent La(1)S6 octahedra, and edges with six equivalent Ba(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second Ba site, Ba(2) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Ba site, Ba(3) is bonded to one S(4); two equivalent S(2); and three equivalent S(1,3) atoms to form BaS6 octahedra that share  a cornercorner with one Ba(2)S6 octahedra, corners with two equivalent Ba(4)S6 octahedra, corners with two equivalent La(1)S6 octahedra,  an edgeedge with one Ba(2)S6 octahedra, edges with two equivalent Ba(4)S6 octahedra, edges with two equivalent La(1)S6 octahedra, edges with three equivalent Ba(1)S6 octahedra, and edges with three equivalent Ba(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth Ba site, Ba(4) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. La(1) is bonded to six equivalent S(1,3) atoms to form LaS6 octahedra that share corners with two equivalent Ba(1)S6 octahedra, corners with four equivalent Ba(3)S6 octahedra, edges with two equivalent Ba(1)S6 octahedra, edges with three equivalent La(1)S6 octahedra, and edges with four equivalent Ba(3)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent S sites. In the first S site, S(1,3) is bonded to one Ba(1), two equivalent Ba(3), and two equivalent La(1) atoms to form SBa3La2 square pyramids that share  a cornercorner with one S(4)Ba6 octahedra; corners with two equivalent S(2)Ba6 octahedra; corners with six equivalent S(1,3)Ba3La2 square pyramids;  an edgeedge with one S(4)Ba6 octahedra; edges with two equivalent S(2)Ba6 octahedra; and edges with five equivalent S(1,3)Ba3La2 square pyramids. The corner-sharing octahedral tilt angles range from 0-7°. In the second S site, S(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ba(4) atoms to form SBa6 octahedra that share  a cornercorner with one S(4)Ba6 octahedra; corners with two equivalent S(2)Ba6 octahedra; corners with three equivalent S(1,3)Ba3La2 square pyramids; edges with four equivalent S(4)Ba6 octahedra; edges with five equivalent S(2)Ba6 octahedra; and edges with three equivalent S(1,3)Ba3La2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ba(4) atoms to form SBa6 octahedra that share  a cornercorner with one S(4)Ba6 octahedra; corners with two equivalent S(2)Ba6 octahedra; corners with three equivalent S(1,3)Ba3La2 square pyramids;  an edgeedge with one S(4)Ba6 octahedra; edges with eight equivalent S(2)Ba6 octahedra; and edges with three equivalent S(1,3)Ba3La2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Ba9(LaS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.802
_cell_length_b   7.802
_cell_length_c   14.816
_cell_angle_alpha   84.966
_cell_angle_beta   84.966
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   768.913
_cell_formula_units_Z   1
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  0.242  0.242  0.241  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.597  0.920  0.241  1.0
  Ba  Ba3  1  0.831  0.169  0.500  1.0
  Ba  Ba4  1  0.080  0.403  0.759  1.0
  Ba  Ba5  1  0.169  0.831  0.500  1.0
  Ba  Ba6  1  0.403  0.080  0.759  1.0
  Ba  Ba7  1  0.920  0.597  0.241  1.0
  Ba  Ba8  1  0.758  0.758  0.759  1.0
  La  La9  1  0.333  0.667  0.000  1.0
  La  La10  1  0.667  0.333  0.000  1.0
  S  S11  1  0.963  0.331  0.112  1.0
  S  S12  1  0.210  0.543  0.369  1.0
  S  S13  1  0.331  0.963  0.112  1.0
  S  S14  1  0.457  0.790  0.631  1.0
  S  S15  1  0.543  0.210  0.369  1.0
  S  S16  1  0.669  0.037  0.888  1.0
  S  S17  1  0.594  0.594  0.112  1.0
  S  S18  1  0.790  0.457  0.631  1.0
  S  S19  1  0.876  0.876  0.373  1.0
  S  S20  1  0.037  0.669  0.888  1.0
  S  S21  1  0.124  0.124  0.627  1.0
  S  S22  1  0.406  0.406  0.888  1.0
[/CIF]
.
The material described by Ba9(LaS6)2 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(4); two equivalent S(2); and three equivalent S(1,3) atoms to form BaS6 octahedra that share  a cornercorner with one Ba(2)S6 octahedra, corners with two equivalent Ba(4)S6 octahedra, corners with two equivalent La(1)S6 octahedra,  an edgeedge with one Ba(2)S6 octahedra, edges with two equivalent Ba(4)S6 octahedra, edges with two equivalent La(1)S6 octahedra, and edges with six equivalent Ba(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second Ba site, Ba(2) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Ba site, Ba(3) is bonded to one S(4); two equivalent S(2); and three equivalent S(1,3) atoms to form BaS6 octahedra that share  a cornercorner with one Ba(2)S6 octahedra, corners with two equivalent Ba(4)S6 octahedra, corners with two equivalent La(1)S6 octahedra,  an edgeedge with one Ba(2)S6 octahedra, edges with two equivalent Ba(4)S6 octahedra, edges with two equivalent La(1)S6 octahedra, edges with three equivalent Ba(1)S6 octahedra, and edges with three equivalent Ba(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth Ba site, Ba(4) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. La(1) is bonded to six equivalent S(1,3) atoms to form LaS6 octahedra that share corners with two equivalent Ba(1)S6 octahedra, corners with four equivalent Ba(3)S6 octahedra, edges with two equivalent Ba(1)S6 octahedra, edges with three equivalent La(1)S6 octahedra, and edges with four equivalent Ba(3)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent S sites. In the first S site, S(1,3) is bonded to one Ba(1), two equivalent Ba(3), and two equivalent La(1) atoms to form SBa3La2 square pyramids that share  a cornercorner with one S(4)Ba6 octahedra; corners with two equivalent S(2)Ba6 octahedra; corners with six equivalent S(1,3)Ba3La2 square pyramids;  an edgeedge with one S(4)Ba6 octahedra; edges with two equivalent S(2)Ba6 octahedra; and edges with five equivalent S(1,3)Ba3La2 square pyramids. The corner-sharing octahedral tilt angles range from 0-7°. In the second S site, S(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ba(4) atoms to form SBa6 octahedra that share  a cornercorner with one S(4)Ba6 octahedra; corners with two equivalent S(2)Ba6 octahedra; corners with three equivalent S(1,3)Ba3La2 square pyramids; edges with four equivalent S(4)Ba6 octahedra; edges with five equivalent S(2)Ba6 octahedra; and edges with three equivalent S(1,3)Ba3La2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ba(4) atoms to form SBa6 octahedra that share  a cornercorner with one S(4)Ba6 octahedra; corners with two equivalent S(2)Ba6 octahedra; corners with three equivalent S(1,3)Ba3La2 square pyramids;  an edgeedge with one S(4)Ba6 octahedra; edges with eight equivalent S(2)Ba6 octahedra; and edges with three equivalent S(1,3)Ba3La2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Ba9(LaS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.802
_cell_length_b   7.802
_cell_length_c   14.816
_cell_angle_alpha   84.966
_cell_angle_beta   84.966
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   768.913
_cell_formula_units_Z   1
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  0.242  0.242  0.241  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.597  0.920  0.241  1.0
  Ba  Ba3  1  0.831  0.169  0.500  1.0
  Ba  Ba4  1  0.080  0.403  0.759  1.0
  Ba  Ba5  1  0.169  0.831  0.500  1.0
  Ba  Ba6  1  0.403  0.080  0.759  1.0
  Ba  Ba7  1  0.920  0.597  0.241  1.0
  Ba  Ba8  1  0.758  0.758  0.759  1.0
  La  La9  1  0.333  0.667  0.000  1.0
  La  La10  1  0.667  0.333  0.000  1.0
  S  S11  1  0.963  0.331  0.112  1.0
  S  S12  1  0.210  0.543  0.369  1.0
  S  S13  1  0.331  0.963  0.112  1.0
  S  S14  1  0.457  0.790  0.631  1.0
  S  S15  1  0.543  0.210  0.369  1.0
  S  S16  1  0.669  0.037  0.888  1.0
  S  S17  1  0.594  0.594  0.112  1.0
  S  S18  1  0.790  0.457  0.631  1.0
  S  S19  1  0.876  0.876  0.373  1.0
  S  S20  1  0.037  0.669  0.888  1.0
  S  S21  1  0.124  0.124  0.627  1.0
  S  S22  1  0.406  0.406  0.888  1.0
[/CIF]
.