The structure described by Ba13Si6(Sn4As11)2 crystallizes in the tetragonal I-42m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Sn(1), one Si(2), one As(2), one As(3), one As(4), and four equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent Sn(1), one As(3), one As(4), one As(5), two equivalent As(1), and two equivalent As(2) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to four equivalent As(4) atoms. Sn(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one As(1), one As(3), and one As(4) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one As(3), one As(5), and two equivalent As(2) atoms to form corner-sharing SiAs4 tetrahedra. In the second Si site, Si(2) is bonded to four equivalent Ba(1) and four equivalent As(1) atoms to form SiBa4As4 tetrahedra that share corners with four equivalent As(3)Ba3SiSn2 octahedra and corners with four equivalent As(2)Ba4Si2 octahedra. The corner-sharing octahedral tilt angles range from 69-74°. There are five inequivalent As sites. In the first As site, As(3) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Sn(1), and one Si(1) atom to form distorted AsBa3SiSn2 octahedra that share corners with two equivalent As(2)Ba4Si2 octahedra, corners with two equivalent Si(2)Ba4As4 tetrahedra, and edges with two equivalent As(2)Ba4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second As site, As(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Sn(1) atoms. In the third As site, As(5) is bonded in a 2-coordinate geometry to two equivalent Ba(2) and two equivalent Si(1) atoms. In the fourth As site, As(1) is bonded in a 7-coordinate geometry to one Ba(2), four equivalent Ba(1), one Sn(1), and one Si(2) atom. In the fifth As site, As(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Si(1) atoms to form distorted AsBa4Si2 octahedra that share corners with two equivalent As(3)Ba3SiSn2 octahedra, corners with two equivalent Si(2)Ba4As4 tetrahedra, edges with two equivalent As(3)Ba3SiSn2 octahedra, and edges with two equivalent As(2)Ba4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF card [CIF]
data_Ba13Si6(Sn4As11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.429
_cell_length_b   12.429
_cell_length_c   12.429
_cell_angle_alpha   108.165
_cell_angle_beta   108.165
_cell_angle_gamma   112.117
_symmetry_Int_Tables_number   1
_cell_volume   1475.548
_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  0.543  0.784  0.493  1.0
  Ba  Ba1  1  0.291  0.049  0.507  1.0
  Ba  Ba2  1  0.709  0.216  0.759  1.0
  Ba  Ba3  1  0.457  0.951  0.241  1.0
  Ba  Ba4  1  0.951  0.457  0.241  1.0
  Ba  Ba5  1  0.216  0.709  0.759  1.0
  Ba  Ba6  1  0.784  0.543  0.493  1.0
  Ba  Ba7  1  0.049  0.291  0.507  1.0
  Ba  Ba8  1  0.840  0.840  0.335  1.0
  Ba  Ba9  1  0.505  0.505  0.665  1.0
  Ba  Ba10  1  0.495  0.160  0.000  1.0
  Ba  Ba11  1  0.160  0.495  0.000  1.0
  Ba  Ba12  1  0.000  0.000  0.000  1.0
  Si  Si13  1  0.318  0.318  0.831  1.0
  Si  Si14  1  0.487  0.487  0.169  1.0
  Si  Si15  1  0.513  0.682  0.000  1.0
  Si  Si16  1  0.682  0.513  0.000  1.0
  Si  Si17  1  0.750  0.250  0.500  1.0
  Si  Si18  1  0.250  0.750  0.500  1.0
  Sn  Sn19  1  0.941  0.118  0.721  1.0
  Sn  Sn20  1  0.397  0.220  0.279  1.0
  Sn  Sn21  1  0.603  0.882  0.822  1.0
  Sn  Sn22  1  0.059  0.780  0.178  1.0
  Sn  Sn23  1  0.780  0.059  0.178  1.0
  Sn  Sn24  1  0.882  0.603  0.822  1.0
  Sn  Sn25  1  0.118  0.941  0.721  1.0
  Sn  Sn26  1  0.220  0.397  0.279  1.0
  As  As27  1  0.748  0.056  0.492  1.0
  As  As28  1  0.564  0.257  0.508  1.0
  As  As29  1  0.436  0.944  0.693  1.0
  As  As30  1  0.252  0.743  0.307  1.0
  As  As31  1  0.743  0.252  0.307  1.0
  As  As32  1  0.944  0.436  0.693  1.0
  As  As33  1  0.056  0.748  0.492  1.0
  As  As34  1  0.257  0.564  0.508  1.0
  As  As35  1  0.686  0.500  0.186  1.0
  As  As36  1  0.314  0.500  0.814  1.0
  As  As37  1  0.500  0.314  0.814  1.0
  As  As38  1  0.500  0.686  0.186  1.0
  As  As39  1  0.125  0.125  0.644  1.0
  As  As40  1  0.482  0.482  0.356  1.0
  As  As41  1  0.518  0.875  0.000  1.0
  As  As42  1  0.875  0.518  0.000  1.0
  As  As43  1  0.861  0.861  0.660  1.0
  As  As44  1  0.201  0.201  0.340  1.0
  As  As45  1  0.799  0.139  0.000  1.0
  As  As46  1  0.139  0.799  0.000  1.0
  As  As47  1  0.711  0.711  0.000  1.0
  As  As48  1  0.289  0.289  0.000  1.0
[/CIF]
.
The structure described by Ba13Si6(Sn4As11)2 crystallizes in the tetragonal I-42m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Sn(1), one Si(2), one As(2), one As(3), one As(4), and four equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent Sn(1), one As(3), one As(4), one As(5), two equivalent As(1), and two equivalent As(2) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to four equivalent As(4) atoms. Sn(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one As(1), one As(3), and one As(4) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one As(3), one As(5), and two equivalent As(2) atoms to form corner-sharing SiAs4 tetrahedra. In the second Si site, Si(2) is bonded to four equivalent Ba(1) and four equivalent As(1) atoms to form SiBa4As4 tetrahedra that share corners with four equivalent As(3)Ba3SiSn2 octahedra and corners with four equivalent As(2)Ba4Si2 octahedra. The corner-sharing octahedral tilt angles range from 69-74°. There are five inequivalent As sites. In the first As site, As(3) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Sn(1), and one Si(1) atom to form distorted AsBa3SiSn2 octahedra that share corners with two equivalent As(2)Ba4Si2 octahedra, corners with two equivalent Si(2)Ba4As4 tetrahedra, and edges with two equivalent As(2)Ba4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second As site, As(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Sn(1) atoms. In the third As site, As(5) is bonded in a 2-coordinate geometry to two equivalent Ba(2) and two equivalent Si(1) atoms. In the fourth As site, As(1) is bonded in a 7-coordinate geometry to one Ba(2), four equivalent Ba(1), one Sn(1), and one Si(2) atom. In the fifth As site, As(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Si(1) atoms to form distorted AsBa4Si2 octahedra that share corners with two equivalent As(3)Ba3SiSn2 octahedra, corners with two equivalent Si(2)Ba4As4 tetrahedra, edges with two equivalent As(3)Ba3SiSn2 octahedra, and edges with two equivalent As(2)Ba4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF card [CIF]
data_Ba13Si6(Sn4As11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.429
_cell_length_b   12.429
_cell_length_c   12.429
_cell_angle_alpha   108.165
_cell_angle_beta   108.165
_cell_angle_gamma   112.117
_symmetry_Int_Tables_number   1
_cell_volume   1475.548
_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  0.543  0.784  0.493  1.0
  Ba  Ba1  1  0.291  0.049  0.507  1.0
  Ba  Ba2  1  0.709  0.216  0.759  1.0
  Ba  Ba3  1  0.457  0.951  0.241  1.0
  Ba  Ba4  1  0.951  0.457  0.241  1.0
  Ba  Ba5  1  0.216  0.709  0.759  1.0
  Ba  Ba6  1  0.784  0.543  0.493  1.0
  Ba  Ba7  1  0.049  0.291  0.507  1.0
  Ba  Ba8  1  0.840  0.840  0.335  1.0
  Ba  Ba9  1  0.505  0.505  0.665  1.0
  Ba  Ba10  1  0.495  0.160  0.000  1.0
  Ba  Ba11  1  0.160  0.495  0.000  1.0
  Ba  Ba12  1  0.000  0.000  0.000  1.0
  Si  Si13  1  0.318  0.318  0.831  1.0
  Si  Si14  1  0.487  0.487  0.169  1.0
  Si  Si15  1  0.513  0.682  0.000  1.0
  Si  Si16  1  0.682  0.513  0.000  1.0
  Si  Si17  1  0.750  0.250  0.500  1.0
  Si  Si18  1  0.250  0.750  0.500  1.0
  Sn  Sn19  1  0.941  0.118  0.721  1.0
  Sn  Sn20  1  0.397  0.220  0.279  1.0
  Sn  Sn21  1  0.603  0.882  0.822  1.0
  Sn  Sn22  1  0.059  0.780  0.178  1.0
  Sn  Sn23  1  0.780  0.059  0.178  1.0
  Sn  Sn24  1  0.882  0.603  0.822  1.0
  Sn  Sn25  1  0.118  0.941  0.721  1.0
  Sn  Sn26  1  0.220  0.397  0.279  1.0
  As  As27  1  0.748  0.056  0.492  1.0
  As  As28  1  0.564  0.257  0.508  1.0
  As  As29  1  0.436  0.944  0.693  1.0
  As  As30  1  0.252  0.743  0.307  1.0
  As  As31  1  0.743  0.252  0.307  1.0
  As  As32  1  0.944  0.436  0.693  1.0
  As  As33  1  0.056  0.748  0.492  1.0
  As  As34  1  0.257  0.564  0.508  1.0
  As  As35  1  0.686  0.500  0.186  1.0
  As  As36  1  0.314  0.500  0.814  1.0
  As  As37  1  0.500  0.314  0.814  1.0
  As  As38  1  0.500  0.686  0.186  1.0
  As  As39  1  0.125  0.125  0.644  1.0
  As  As40  1  0.482  0.482  0.356  1.0
  As  As41  1  0.518  0.875  0.000  1.0
  As  As42  1  0.875  0.518  0.000  1.0
  As  As43  1  0.861  0.861  0.660  1.0
  As  As44  1  0.201  0.201  0.340  1.0
  As  As45  1  0.799  0.139  0.000  1.0
  As  As46  1  0.139  0.799  0.000  1.0
  As  As47  1  0.711  0.711  0.000  1.0
  As  As48  1  0.289  0.289  0.000  1.0
[/CIF]
.