The material described by Gd2ZrS5 crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Gd(1) and two equivalent Zr(1) atoms to form distorted SGd2Zr2 trigonal pyramids that share corners with four equivalent S(3)Gd4Zr square pyramids, corners with two equivalent S(2)Gd4Zr trigonal bipyramids, corners with two equivalent S(4)Gd4Zr trigonal bipyramids, corners with six equivalent S(1)Gd2Zr2 trigonal pyramids,  an edgeedge with one S(3)Gd4Zr square pyramid, edges with two equivalent S(2)Gd4Zr trigonal bipyramids, edges with two equivalent S(4)Gd4Zr trigonal bipyramids, and  an edgeedge with one S(1)Gd2Zr2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent Gd(1) and one Zr(1) atom to form distorted SGd4Zr trigonal bipyramids that share corners with five equivalent S(3)Gd4Zr square pyramids,  a cornercorner with one S(4)Gd4Zr trigonal bipyramid, corners with four equivalent S(2)Gd4Zr trigonal bipyramids, corners with four equivalent S(1)Gd2Zr2 trigonal pyramids, edges with two equivalent S(3)Gd4Zr square pyramids, edges with four equivalent S(4)Gd4Zr trigonal bipyramids, and edges with four equivalent S(1)Gd2Zr2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent Gd(1) and one Zr(1) atom to form SGd4Zr square pyramids that share corners with four equivalent S(4)Gd4Zr trigonal bipyramids, corners with five equivalent S(2)Gd4Zr trigonal bipyramids, corners with eight equivalent S(1)Gd2Zr2 trigonal pyramids, edges with two equivalent S(3)Gd4Zr square pyramids,  an edgeedge with one S(4)Gd4Zr trigonal bipyramid, edges with two equivalent S(2)Gd4Zr trigonal bipyramids, edges with two equivalent S(1)Gd2Zr2 trigonal pyramids, and  a faceface with one S(4)Gd4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Gd(1) and one Zr(1) atom to form distorted SGd4Zr trigonal bipyramids that share corners with four equivalent S(3)Gd4Zr square pyramids,  a cornercorner with one S(2)Gd4Zr trigonal bipyramid, corners with four equivalent S(4)Gd4Zr trigonal bipyramids, corners with four equivalent S(1)Gd2Zr2 trigonal pyramids,  an edgeedge with one S(3)Gd4Zr square pyramid, edges with four equivalent S(2)Gd4Zr trigonal bipyramids, edges with four equivalent S(1)Gd2Zr2 trigonal pyramids, and  a faceface with one S(3)Gd4Zr square pyramid. is represented by the CIF file [CIF]
data_Gd2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.302
_cell_length_b   7.830
_cell_length_c   11.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   663.181
_cell_formula_units_Z   4
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
  Gd  Gd0  1  0.524  0.498  0.322  1.0
  Gd  Gd1  1  0.976  0.002  0.822  1.0
  Gd  Gd2  1  0.476  0.998  0.678  1.0
  Gd  Gd3  1  0.024  0.502  0.178  1.0
  Gd  Gd4  1  0.476  0.502  0.678  1.0
  Gd  Gd5  1  0.024  0.998  0.178  1.0
  Gd  Gd6  1  0.524  0.002  0.322  1.0
  Gd  Gd7  1  0.976  0.498  0.822  1.0
  Zr  Zr8  1  0.077  0.750  0.493  1.0
  Zr  Zr9  1  0.423  0.750  0.993  1.0
  Zr  Zr10  1  0.923  0.250  0.507  1.0
  Zr  Zr11  1  0.577  0.250  0.007  1.0
  S  S12  1  0.839  0.963  0.592  1.0
  S  S13  1  0.661  0.537  0.092  1.0
  S  S14  1  0.161  0.463  0.408  1.0
  S  S15  1  0.339  0.037  0.908  1.0
  S  S16  1  0.161  0.037  0.408  1.0
  S  S17  1  0.339  0.463  0.908  1.0
  S  S18  1  0.839  0.537  0.592  1.0
  S  S19  1  0.661  0.963  0.092  1.0
  S  S20  1  0.835  0.750  0.318  1.0
  S  S21  1  0.665  0.750  0.818  1.0
  S  S22  1  0.165  0.250  0.682  1.0
  S  S23  1  0.335  0.250  0.182  1.0
  S  S24  1  0.448  0.750  0.496  1.0
  S  S25  1  0.052  0.750  0.996  1.0
  S  S26  1  0.552  0.250  0.504  1.0
  S  S27  1  0.948  0.250  0.004  1.0
  S  S28  1  0.188  0.750  0.708  1.0
  S  S29  1  0.312  0.750  0.208  1.0
  S  S30  1  0.812  0.250  0.292  1.0
  S  S31  1  0.688  0.250  0.792  1.0
[/CIF]
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The material described by Gd2ZrS5 crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Gd(1) and two equivalent Zr(1) atoms to form distorted SGd2Zr2 trigonal pyramids that share corners with four equivalent S(3)Gd4Zr square pyramids, corners with two equivalent S(2)Gd4Zr trigonal bipyramids, corners with two equivalent S(4)Gd4Zr trigonal bipyramids, corners with six equivalent S(1)Gd2Zr2 trigonal pyramids,  an edgeedge with one S(3)Gd4Zr square pyramid, edges with two equivalent S(2)Gd4Zr trigonal bipyramids, edges with two equivalent S(4)Gd4Zr trigonal bipyramids, and  an edgeedge with one S(1)Gd2Zr2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent Gd(1) and one Zr(1) atom to form distorted SGd4Zr trigonal bipyramids that share corners with five equivalent S(3)Gd4Zr square pyramids,  a cornercorner with one S(4)Gd4Zr trigonal bipyramid, corners with four equivalent S(2)Gd4Zr trigonal bipyramids, corners with four equivalent S(1)Gd2Zr2 trigonal pyramids, edges with two equivalent S(3)Gd4Zr square pyramids, edges with four equivalent S(4)Gd4Zr trigonal bipyramids, and edges with four equivalent S(1)Gd2Zr2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent Gd(1) and one Zr(1) atom to form SGd4Zr square pyramids that share corners with four equivalent S(4)Gd4Zr trigonal bipyramids, corners with five equivalent S(2)Gd4Zr trigonal bipyramids, corners with eight equivalent S(1)Gd2Zr2 trigonal pyramids, edges with two equivalent S(3)Gd4Zr square pyramids,  an edgeedge with one S(4)Gd4Zr trigonal bipyramid, edges with two equivalent S(2)Gd4Zr trigonal bipyramids, edges with two equivalent S(1)Gd2Zr2 trigonal pyramids, and  a faceface with one S(4)Gd4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Gd(1) and one Zr(1) atom to form distorted SGd4Zr trigonal bipyramids that share corners with four equivalent S(3)Gd4Zr square pyramids,  a cornercorner with one S(2)Gd4Zr trigonal bipyramid, corners with four equivalent S(4)Gd4Zr trigonal bipyramids, corners with four equivalent S(1)Gd2Zr2 trigonal pyramids,  an edgeedge with one S(3)Gd4Zr square pyramid, edges with four equivalent S(2)Gd4Zr trigonal bipyramids, edges with four equivalent S(1)Gd2Zr2 trigonal pyramids, and  a faceface with one S(3)Gd4Zr square pyramid. is represented by the CIF file [CIF]
data_Gd2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.302
_cell_length_b   7.830
_cell_length_c   11.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   663.181
_cell_formula_units_Z   4
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
  Gd  Gd0  1  0.524  0.498  0.322  1.0
  Gd  Gd1  1  0.976  0.002  0.822  1.0
  Gd  Gd2  1  0.476  0.998  0.678  1.0
  Gd  Gd3  1  0.024  0.502  0.178  1.0
  Gd  Gd4  1  0.476  0.502  0.678  1.0
  Gd  Gd5  1  0.024  0.998  0.178  1.0
  Gd  Gd6  1  0.524  0.002  0.322  1.0
  Gd  Gd7  1  0.976  0.498  0.822  1.0
  Zr  Zr8  1  0.077  0.750  0.493  1.0
  Zr  Zr9  1  0.423  0.750  0.993  1.0
  Zr  Zr10  1  0.923  0.250  0.507  1.0
  Zr  Zr11  1  0.577  0.250  0.007  1.0
  S  S12  1  0.839  0.963  0.592  1.0
  S  S13  1  0.661  0.537  0.092  1.0
  S  S14  1  0.161  0.463  0.408  1.0
  S  S15  1  0.339  0.037  0.908  1.0
  S  S16  1  0.161  0.037  0.408  1.0
  S  S17  1  0.339  0.463  0.908  1.0
  S  S18  1  0.839  0.537  0.592  1.0
  S  S19  1  0.661  0.963  0.092  1.0
  S  S20  1  0.835  0.750  0.318  1.0
  S  S21  1  0.665  0.750  0.818  1.0
  S  S22  1  0.165  0.250  0.682  1.0
  S  S23  1  0.335  0.250  0.182  1.0
  S  S24  1  0.448  0.750  0.496  1.0
  S  S25  1  0.052  0.750  0.996  1.0
  S  S26  1  0.552  0.250  0.504  1.0
  S  S27  1  0.948  0.250  0.004  1.0
  S  S28  1  0.188  0.750  0.708  1.0
  S  S29  1  0.312  0.750  0.208  1.0
  S  S30  1  0.812  0.250  0.292  1.0
  S  S31  1  0.688  0.250  0.792  1.0
[/CIF]
.