The material structure described by Zr21S8 crystallizes in the tetragonal I4/m space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one S(2) atom. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the fourth Zr site, Zr(4) is bonded in an L-shaped geometry to two equivalent S(2) atoms. In the fifth Zr site, Zr(5) is bonded in a distorted rectangular see-saw-like geometry to one S(1) and three equivalent S(2) atoms. In the sixth Zr site, Zr(6) is bonded in a distorted rectangular see-saw-like geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Zr(1), one Zr(3), one Zr(5), and four equivalent Zr(6) atoms to form a mixture of distorted edge, face, and corner-sharing SZr7 pentagonal bipyramids. In the second S site, S(2) is bonded in a 8-coordinate geometry to one Zr(2), two equivalent Zr(3), two equivalent Zr(4), and three equivalent Zr(5) atoms. is represented by the CIF card [CIF]
data_Zr21S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.537
_cell_length_b   12.834
_cell_length_c   12.833
_cell_angle_alpha   88.914
_cell_angle_beta   82.078
_cell_angle_gamma   82.079
_symmetry_Int_Tables_number   1
_cell_volume   571.511
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.548  0.536  0.369  1.0
  Zr  Zr2  1  0.452  0.464  0.631  1.0
  Zr  Zr3  1  0.084  0.369  0.464  1.0
  Zr  Zr4  1  0.916  0.631  0.536  1.0
  Zr  Zr5  1  0.966  0.307  0.760  1.0
  Zr  Zr6  1  0.034  0.693  0.240  1.0
  Zr  Zr7  1  0.274  0.760  0.693  1.0
  Zr  Zr8  1  0.726  0.240  0.307  1.0
  Zr  Zr9  1  0.809  0.587  0.795  1.0
  Zr  Zr10  1  0.191  0.413  0.205  1.0
  Zr  Zr11  1  0.396  0.795  0.413  1.0
  Zr  Zr12  1  0.604  0.205  0.587  1.0
  Zr  Zr13  1  0.800  0.394  0.005  1.0
  Zr  Zr14  1  0.200  0.606  0.995  1.0
  Zr  Zr15  1  0.195  0.005  0.606  1.0
  Zr  Zr16  1  0.805  0.995  0.394  1.0
  Zr  Zr17  1  0.635  0.819  0.910  1.0
  Zr  Zr18  1  0.365  0.181  0.090  1.0
  Zr  Zr19  1  0.455  0.910  0.181  1.0
  Zr  Zr20  1  0.545  0.090  0.819  1.0
  S  S21  1  0.933  0.200  0.934  1.0
  S  S22  1  0.067  0.800  0.066  1.0
  S  S23  1  0.133  0.934  0.800  1.0
  S  S24  1  0.867  0.066  0.200  1.0
  S  S25  1  0.646  0.559  0.149  1.0
  S  S26  1  0.354  0.441  0.851  1.0
  S  S27  1  0.205  0.149  0.441  1.0
  S  S28  1  0.795  0.851  0.559  1.0
[/CIF]
.
The material structure described by Zr21S8 crystallizes in the tetragonal I4/m space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one S(2) atom. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the fourth Zr site, Zr(4) is bonded in an L-shaped geometry to two equivalent S(2) atoms. In the fifth Zr site, Zr(5) is bonded in a distorted rectangular see-saw-like geometry to one S(1) and three equivalent S(2) atoms. In the sixth Zr site, Zr(6) is bonded in a distorted rectangular see-saw-like geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Zr(1), one Zr(3), one Zr(5), and four equivalent Zr(6) atoms to form a mixture of distorted edge, face, and corner-sharing SZr7 pentagonal bipyramids. In the second S site, S(2) is bonded in a 8-coordinate geometry to one Zr(2), two equivalent Zr(3), two equivalent Zr(4), and three equivalent Zr(5) atoms. is represented by the CIF card [CIF]
data_Zr21S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.537
_cell_length_b   12.834
_cell_length_c   12.833
_cell_angle_alpha   88.914
_cell_angle_beta   82.078
_cell_angle_gamma   82.079
_symmetry_Int_Tables_number   1
_cell_volume   571.511
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.548  0.536  0.369  1.0
  Zr  Zr2  1  0.452  0.464  0.631  1.0
  Zr  Zr3  1  0.084  0.369  0.464  1.0
  Zr  Zr4  1  0.916  0.631  0.536  1.0
  Zr  Zr5  1  0.966  0.307  0.760  1.0
  Zr  Zr6  1  0.034  0.693  0.240  1.0
  Zr  Zr7  1  0.274  0.760  0.693  1.0
  Zr  Zr8  1  0.726  0.240  0.307  1.0
  Zr  Zr9  1  0.809  0.587  0.795  1.0
  Zr  Zr10  1  0.191  0.413  0.205  1.0
  Zr  Zr11  1  0.396  0.795  0.413  1.0
  Zr  Zr12  1  0.604  0.205  0.587  1.0
  Zr  Zr13  1  0.800  0.394  0.005  1.0
  Zr  Zr14  1  0.200  0.606  0.995  1.0
  Zr  Zr15  1  0.195  0.005  0.606  1.0
  Zr  Zr16  1  0.805  0.995  0.394  1.0
  Zr  Zr17  1  0.635  0.819  0.910  1.0
  Zr  Zr18  1  0.365  0.181  0.090  1.0
  Zr  Zr19  1  0.455  0.910  0.181  1.0
  Zr  Zr20  1  0.545  0.090  0.819  1.0
  S  S21  1  0.933  0.200  0.934  1.0
  S  S22  1  0.067  0.800  0.066  1.0
  S  S23  1  0.133  0.934  0.800  1.0
  S  S24  1  0.867  0.066  0.200  1.0
  S  S25  1  0.646  0.559  0.149  1.0
  S  S26  1  0.354  0.441  0.851  1.0
  S  S27  1  0.205  0.149  0.441  1.0
  S  S28  1  0.795  0.851  0.559  1.0
[/CIF]
.