The crystal structure described by Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Zr(1) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(1) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Zr(1) atom to form distorted SBa5Zr octahedra that share corners with six equivalent S(3)Ba5Zr octahedra, edges with two equivalent S(3)Ba5Zr octahedra, faces with two equivalent S(4)Ba4Zr2 octahedra, and faces with two equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the second S site, S(4) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form SBa4Zr2 octahedra that share corners with two equivalent S(4)Ba4Zr2 octahedra and faces with eight equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth S site, S(5) is bonded in a distorted tetrahedral geometry to four equivalent Zn(1) atoms. In the fifth S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Zn(2), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_Ba6Zr(Zn3S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.722
_cell_length_b   12.722
_cell_length_c   12.722
_cell_angle_alpha   98.751
_cell_angle_beta   98.751
_cell_angle_gamma   134.084
_symmetry_Int_Tables_number   1
_cell_volume   1362.055
_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  0.271  0.229  0.500  1.0
  Ba  Ba1  1  0.729  0.771  0.500  1.0
  Ba  Ba2  1  0.229  0.729  0.959  1.0
  Ba  Ba3  1  0.771  0.271  0.041  1.0
  Ba  Ba4  1  0.947  0.750  0.197  1.0
  Ba  Ba5  1  0.553  0.750  0.803  1.0
  Ba  Ba6  1  0.053  0.250  0.803  1.0
  Ba  Ba7  1  0.447  0.250  0.197  1.0
  Ba  Ba8  1  0.750  0.553  0.803  1.0
  Ba  Ba9  1  0.750  0.947  0.197  1.0
  Ba  Ba10  1  0.250  0.447  0.197  1.0
  Ba  Ba11  1  0.250  0.053  0.803  1.0
  Zr  Zr12  1  0.000  0.000  0.000  1.0
  Zr  Zr13  1  0.500  0.500  0.000  1.0
  Zn  Zn14  1  0.260  0.939  0.500  1.0
  Zn  Zn15  1  0.439  0.760  0.500  1.0
  Zn  Zn16  1  0.939  0.439  0.679  1.0
  Zn  Zn17  1  0.760  0.260  0.321  1.0
  Zn  Zn18  1  0.740  0.061  0.500  1.0
  Zn  Zn19  1  0.561  0.240  0.500  1.0
  Zn  Zn20  1  0.061  0.561  0.321  1.0
  Zn  Zn21  1  0.240  0.740  0.679  1.0
  Zn  Zn22  1  0.117  0.383  0.500  1.0
  Zn  Zn23  1  0.883  0.617  0.500  1.0
  Zn  Zn24  1  0.383  0.883  0.265  1.0
  Zn  Zn25  1  0.617  0.117  0.735  1.0
  S  S26  1  0.327  0.016  0.342  1.0
  S  S27  1  0.673  0.984  0.658  1.0
  S  S28  1  0.173  0.516  0.689  1.0
  S  S29  1  0.827  0.484  0.311  1.0
  S  S30  1  0.016  0.673  0.689  1.0
  S  S31  1  0.984  0.327  0.311  1.0
  S  S32  1  0.516  0.827  0.342  1.0
  S  S33  1  0.484  0.173  0.658  1.0
  S  S34  1  0.040  0.877  0.500  1.0
  S  S35  1  0.377  0.540  0.500  1.0
  S  S36  1  0.877  0.377  0.838  1.0
  S  S37  1  0.540  0.040  0.162  1.0
  S  S38  1  0.960  0.123  0.500  1.0
  S  S39  1  0.623  0.460  0.500  1.0
  S  S40  1  0.123  0.623  0.162  1.0
  S  S41  1  0.460  0.960  0.838  1.0
  S  S42  1  0.112  0.112  0.224  1.0
  S  S43  1  0.888  0.888  0.776  1.0
  S  S44  1  0.388  0.612  0.001  1.0
  S  S45  1  0.612  0.388  0.999  1.0
  S  S46  1  0.112  0.888  0.001  1.0
  S  S47  1  0.888  0.112  0.999  1.0
  S  S48  1  0.612  0.612  0.224  1.0
  S  S49  1  0.388  0.388  0.776  1.0
  S  S50  1  0.750  0.750  0.000  1.0
  S  S51  1  0.250  0.250  0.000  1.0
  S  S52  1  0.250  0.750  0.500  1.0
  S  S53  1  0.750  0.250  0.500  1.0
[/CIF]
.
The crystal structure described by Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Zr(1) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(1) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Zr(1) atom to form distorted SBa5Zr octahedra that share corners with six equivalent S(3)Ba5Zr octahedra, edges with two equivalent S(3)Ba5Zr octahedra, faces with two equivalent S(4)Ba4Zr2 octahedra, and faces with two equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedral tilt angles range from 0-49°. In the second S site, S(4) is bonded to four equivalent Ba(2) and two equivalent Zr(1) atoms to form SBa4Zr2 octahedra that share corners with two equivalent S(4)Ba4Zr2 octahedra and faces with eight equivalent S(3)Ba5Zr octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth S site, S(5) is bonded in a distorted tetrahedral geometry to four equivalent Zn(1) atoms. In the fifth S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Zn(2), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_Ba6Zr(Zn3S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.722
_cell_length_b   12.722
_cell_length_c   12.722
_cell_angle_alpha   98.751
_cell_angle_beta   98.751
_cell_angle_gamma   134.084
_symmetry_Int_Tables_number   1
_cell_volume   1362.055
_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  0.271  0.229  0.500  1.0
  Ba  Ba1  1  0.729  0.771  0.500  1.0
  Ba  Ba2  1  0.229  0.729  0.959  1.0
  Ba  Ba3  1  0.771  0.271  0.041  1.0
  Ba  Ba4  1  0.947  0.750  0.197  1.0
  Ba  Ba5  1  0.553  0.750  0.803  1.0
  Ba  Ba6  1  0.053  0.250  0.803  1.0
  Ba  Ba7  1  0.447  0.250  0.197  1.0
  Ba  Ba8  1  0.750  0.553  0.803  1.0
  Ba  Ba9  1  0.750  0.947  0.197  1.0
  Ba  Ba10  1  0.250  0.447  0.197  1.0
  Ba  Ba11  1  0.250  0.053  0.803  1.0
  Zr  Zr12  1  0.000  0.000  0.000  1.0
  Zr  Zr13  1  0.500  0.500  0.000  1.0
  Zn  Zn14  1  0.260  0.939  0.500  1.0
  Zn  Zn15  1  0.439  0.760  0.500  1.0
  Zn  Zn16  1  0.939  0.439  0.679  1.0
  Zn  Zn17  1  0.760  0.260  0.321  1.0
  Zn  Zn18  1  0.740  0.061  0.500  1.0
  Zn  Zn19  1  0.561  0.240  0.500  1.0
  Zn  Zn20  1  0.061  0.561  0.321  1.0
  Zn  Zn21  1  0.240  0.740  0.679  1.0
  Zn  Zn22  1  0.117  0.383  0.500  1.0
  Zn  Zn23  1  0.883  0.617  0.500  1.0
  Zn  Zn24  1  0.383  0.883  0.265  1.0
  Zn  Zn25  1  0.617  0.117  0.735  1.0
  S  S26  1  0.327  0.016  0.342  1.0
  S  S27  1  0.673  0.984  0.658  1.0
  S  S28  1  0.173  0.516  0.689  1.0
  S  S29  1  0.827  0.484  0.311  1.0
  S  S30  1  0.016  0.673  0.689  1.0
  S  S31  1  0.984  0.327  0.311  1.0
  S  S32  1  0.516  0.827  0.342  1.0
  S  S33  1  0.484  0.173  0.658  1.0
  S  S34  1  0.040  0.877  0.500  1.0
  S  S35  1  0.377  0.540  0.500  1.0
  S  S36  1  0.877  0.377  0.838  1.0
  S  S37  1  0.540  0.040  0.162  1.0
  S  S38  1  0.960  0.123  0.500  1.0
  S  S39  1  0.623  0.460  0.500  1.0
  S  S40  1  0.123  0.623  0.162  1.0
  S  S41  1  0.460  0.960  0.838  1.0
  S  S42  1  0.112  0.112  0.224  1.0
  S  S43  1  0.888  0.888  0.776  1.0
  S  S44  1  0.388  0.612  0.001  1.0
  S  S45  1  0.612  0.388  0.999  1.0
  S  S46  1  0.112  0.888  0.001  1.0
  S  S47  1  0.888  0.112  0.999  1.0
  S  S48  1  0.612  0.612  0.224  1.0
  S  S49  1  0.388  0.388  0.776  1.0
  S  S50  1  0.750  0.750  0.000  1.0
  S  S51  1  0.250  0.250  0.000  1.0
  S  S52  1  0.250  0.750  0.500  1.0
  S  S53  1  0.750  0.250  0.500  1.0
[/CIF]
.