The material described by Ho2ZrS5 crystallizes in the orthorhombic Pnma space group. Ho(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 Ho(1) and two equivalent Zr(1) atoms to form distorted SHo2Zr2 tetrahedra that share corners with two equivalent S(4)Ho4Zr square pyramids, corners with four equivalent S(3)Ho4Zr square pyramids, corners with six equivalent S(1)Ho2Zr2 tetrahedra, corners with two equivalent S(2)Ho4Zr trigonal bipyramids,  an edgeedge with one S(3)Ho4Zr square pyramid, edges with two equivalent S(4)Ho4Zr square pyramids,  an edgeedge with one S(1)Ho2Zr2 tetrahedra, and edges with two equivalent S(2)Ho4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Ho(1) and one Zr(1) atom to form distorted SHo4Zr trigonal bipyramids that share  a cornercorner with one S(4)Ho4Zr square pyramid, corners with five equivalent S(3)Ho4Zr square pyramids, corners with four equivalent S(1)Ho2Zr2 tetrahedra, corners with four equivalent S(2)Ho4Zr trigonal bipyramids, edges with two equivalent S(3)Ho4Zr square pyramids, edges with four equivalent S(4)Ho4Zr square pyramids, and edges with four equivalent S(1)Ho2Zr2 tetrahedra. In the third S site, S(3) is bonded to four equivalent Ho(1) and one Zr(1) atom to form SHo4Zr square pyramids that share corners with four equivalent S(4)Ho4Zr square pyramids, corners with eight equivalent S(1)Ho2Zr2 tetrahedra, corners with five equivalent S(2)Ho4Zr trigonal bipyramids,  an edgeedge with one S(4)Ho4Zr square pyramid, edges with two equivalent S(3)Ho4Zr square pyramids, edges with two equivalent S(1)Ho2Zr2 tetrahedra, edges with two equivalent S(2)Ho4Zr trigonal bipyramids, and  a faceface with one S(4)Ho4Zr square pyramid. In the fourth S site, S(4) is bonded to four equivalent Ho(1) and one Zr(1) atom to form distorted SHo4Zr square pyramids that share corners with four equivalent S(3)Ho4Zr square pyramids, corners with four equivalent S(4)Ho4Zr square pyramids, corners with four equivalent S(1)Ho2Zr2 tetrahedra,  a cornercorner with one S(2)Ho4Zr trigonal bipyramid,  an edgeedge with one S(3)Ho4Zr square pyramid, edges with four equivalent S(1)Ho2Zr2 tetrahedra, edges with four equivalent S(2)Ho4Zr trigonal bipyramids, and  a faceface with one S(3)Ho4Zr square pyramid. is represented by the CIF card [CIF]
data_Ho2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.237
_cell_length_b   7.708
_cell_length_c   11.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.695
_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
  Ho  Ho0  1  0.520  0.497  0.321  1.0
  Ho  Ho1  1  0.980  0.003  0.821  1.0
  Ho  Ho2  1  0.480  0.997  0.679  1.0
  Ho  Ho3  1  0.020  0.503  0.179  1.0
  Ho  Ho4  1  0.480  0.503  0.679  1.0
  Ho  Ho5  1  0.020  0.997  0.179  1.0
  Ho  Ho6  1  0.520  0.003  0.321  1.0
  Ho  Ho7  1  0.980  0.497  0.821  1.0
  Zr  Zr8  1  0.078  0.750  0.494  1.0
  Zr  Zr9  1  0.422  0.750  0.994  1.0
  Zr  Zr10  1  0.922  0.250  0.506  1.0
  Zr  Zr11  1  0.578  0.250  0.006  1.0
  S  S12  1  0.840  0.963  0.596  1.0
  S  S13  1  0.660  0.537  0.096  1.0
  S  S14  1  0.160  0.463  0.404  1.0
  S  S15  1  0.340  0.037  0.904  1.0
  S  S16  1  0.160  0.037  0.404  1.0
  S  S17  1  0.340  0.463  0.904  1.0
  S  S18  1  0.840  0.537  0.596  1.0
  S  S19  1  0.660  0.963  0.096  1.0
  S  S20  1  0.830  0.750  0.318  1.0
  S  S21  1  0.670  0.750  0.818  1.0
  S  S22  1  0.170  0.250  0.682  1.0
  S  S23  1  0.330  0.250  0.182  1.0
  S  S24  1  0.450  0.750  0.497  1.0
  S  S25  1  0.050  0.750  0.997  1.0
  S  S26  1  0.550  0.250  0.503  1.0
  S  S27  1  0.950  0.250  0.003  1.0
  S  S28  1  0.192  0.750  0.709  1.0
  S  S29  1  0.308  0.750  0.209  1.0
  S  S30  1  0.808  0.250  0.291  1.0
  S  S31  1  0.692  0.250  0.791  1.0
[/CIF]
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The material described by Ho2ZrS5 crystallizes in the orthorhombic Pnma space group. Ho(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 Ho(1) and two equivalent Zr(1) atoms to form distorted SHo2Zr2 tetrahedra that share corners with two equivalent S(4)Ho4Zr square pyramids, corners with four equivalent S(3)Ho4Zr square pyramids, corners with six equivalent S(1)Ho2Zr2 tetrahedra, corners with two equivalent S(2)Ho4Zr trigonal bipyramids,  an edgeedge with one S(3)Ho4Zr square pyramid, edges with two equivalent S(4)Ho4Zr square pyramids,  an edgeedge with one S(1)Ho2Zr2 tetrahedra, and edges with two equivalent S(2)Ho4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Ho(1) and one Zr(1) atom to form distorted SHo4Zr trigonal bipyramids that share  a cornercorner with one S(4)Ho4Zr square pyramid, corners with five equivalent S(3)Ho4Zr square pyramids, corners with four equivalent S(1)Ho2Zr2 tetrahedra, corners with four equivalent S(2)Ho4Zr trigonal bipyramids, edges with two equivalent S(3)Ho4Zr square pyramids, edges with four equivalent S(4)Ho4Zr square pyramids, and edges with four equivalent S(1)Ho2Zr2 tetrahedra. In the third S site, S(3) is bonded to four equivalent Ho(1) and one Zr(1) atom to form SHo4Zr square pyramids that share corners with four equivalent S(4)Ho4Zr square pyramids, corners with eight equivalent S(1)Ho2Zr2 tetrahedra, corners with five equivalent S(2)Ho4Zr trigonal bipyramids,  an edgeedge with one S(4)Ho4Zr square pyramid, edges with two equivalent S(3)Ho4Zr square pyramids, edges with two equivalent S(1)Ho2Zr2 tetrahedra, edges with two equivalent S(2)Ho4Zr trigonal bipyramids, and  a faceface with one S(4)Ho4Zr square pyramid. In the fourth S site, S(4) is bonded to four equivalent Ho(1) and one Zr(1) atom to form distorted SHo4Zr square pyramids that share corners with four equivalent S(3)Ho4Zr square pyramids, corners with four equivalent S(4)Ho4Zr square pyramids, corners with four equivalent S(1)Ho2Zr2 tetrahedra,  a cornercorner with one S(2)Ho4Zr trigonal bipyramid,  an edgeedge with one S(3)Ho4Zr square pyramid, edges with four equivalent S(1)Ho2Zr2 tetrahedra, edges with four equivalent S(2)Ho4Zr trigonal bipyramids, and  a faceface with one S(3)Ho4Zr square pyramid. is represented by the CIF card [CIF]
data_Ho2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.237
_cell_length_b   7.708
_cell_length_c   11.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.695
_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
  Ho  Ho0  1  0.520  0.497  0.321  1.0
  Ho  Ho1  1  0.980  0.003  0.821  1.0
  Ho  Ho2  1  0.480  0.997  0.679  1.0
  Ho  Ho3  1  0.020  0.503  0.179  1.0
  Ho  Ho4  1  0.480  0.503  0.679  1.0
  Ho  Ho5  1  0.020  0.997  0.179  1.0
  Ho  Ho6  1  0.520  0.003  0.321  1.0
  Ho  Ho7  1  0.980  0.497  0.821  1.0
  Zr  Zr8  1  0.078  0.750  0.494  1.0
  Zr  Zr9  1  0.422  0.750  0.994  1.0
  Zr  Zr10  1  0.922  0.250  0.506  1.0
  Zr  Zr11  1  0.578  0.250  0.006  1.0
  S  S12  1  0.840  0.963  0.596  1.0
  S  S13  1  0.660  0.537  0.096  1.0
  S  S14  1  0.160  0.463  0.404  1.0
  S  S15  1  0.340  0.037  0.904  1.0
  S  S16  1  0.160  0.037  0.404  1.0
  S  S17  1  0.340  0.463  0.904  1.0
  S  S18  1  0.840  0.537  0.596  1.0
  S  S19  1  0.660  0.963  0.096  1.0
  S  S20  1  0.830  0.750  0.318  1.0
  S  S21  1  0.670  0.750  0.818  1.0
  S  S22  1  0.170  0.250  0.682  1.0
  S  S23  1  0.330  0.250  0.182  1.0
  S  S24  1  0.450  0.750  0.497  1.0
  S  S25  1  0.050  0.750  0.997  1.0
  S  S26  1  0.550  0.250  0.503  1.0
  S  S27  1  0.950  0.250  0.003  1.0
  S  S28  1  0.192  0.750  0.709  1.0
  S  S29  1  0.308  0.750  0.209  1.0
  S  S30  1  0.808  0.250  0.291  1.0
  S  S31  1  0.692  0.250  0.791  1.0
[/CIF]
.