The material described by Tb2ZrSe5 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Zr(1) is bonded to one Se(2), one Se(3), one Se(4), and four equivalent Se(1) atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Tb(1) and two equivalent Zr(1) atoms to form distorted SeTb2Zr2 tetrahedra that share corners with two equivalent Se(4)Tb4Zr square pyramids, corners with four equivalent Se(3)Tb4Zr square pyramids, corners with six equivalent Se(1)Tb2Zr2 tetrahedra, corners with two equivalent Se(2)Tb4Zr trigonal bipyramids,  an edgeedge with one Se(3)Tb4Zr square pyramid, edges with two equivalent Se(4)Tb4Zr square pyramids,  an edgeedge with one Se(1)Tb2Zr2 tetrahedra, and edges with two equivalent Se(2)Tb4Zr trigonal bipyramids. In the second Se site, Se(2) is bonded to four equivalent Tb(1) and one Zr(1) atom to form distorted SeTb4Zr trigonal bipyramids that share  a cornercorner with one Se(4)Tb4Zr square pyramid, corners with five equivalent Se(3)Tb4Zr square pyramids, corners with four equivalent Se(1)Tb2Zr2 tetrahedra, corners with four equivalent Se(2)Tb4Zr trigonal bipyramids, edges with two equivalent Se(3)Tb4Zr square pyramids, edges with four equivalent Se(4)Tb4Zr square pyramids, and edges with four equivalent Se(1)Tb2Zr2 tetrahedra. In the third Se site, Se(3) is bonded to four equivalent Tb(1) and one Zr(1) atom to form SeTb4Zr square pyramids that share corners with four equivalent Se(4)Tb4Zr square pyramids, corners with eight equivalent Se(1)Tb2Zr2 tetrahedra, corners with five equivalent Se(2)Tb4Zr trigonal bipyramids,  an edgeedge with one Se(4)Tb4Zr square pyramid, edges with two equivalent Se(3)Tb4Zr square pyramids, edges with two equivalent Se(1)Tb2Zr2 tetrahedra, edges with two equivalent Se(2)Tb4Zr trigonal bipyramids, and  a faceface with one Se(4)Tb4Zr square pyramid. In the fourth Se site, Se(4) is bonded to four equivalent Tb(1) and one Zr(1) atom to form distorted SeTb4Zr square pyramids that share corners with four equivalent Se(3)Tb4Zr square pyramids, corners with four equivalent Se(4)Tb4Zr square pyramids, corners with four equivalent Se(1)Tb2Zr2 tetrahedra,  a cornercorner with one Se(2)Tb4Zr trigonal bipyramid,  an edgeedge with one Se(3)Tb4Zr square pyramid, edges with four equivalent Se(1)Tb2Zr2 tetrahedra, edges with four equivalent Se(2)Tb4Zr trigonal bipyramids, and  a faceface with one Se(3)Tb4Zr square pyramid. is represented by the CIF file [CIF]
data_Tb2ZrSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.628
_cell_length_b   8.087
_cell_length_c   12.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   752.739
_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
  Tb  Tb0  1  0.980  0.004  0.180  1.0
  Tb  Tb1  1  0.520  0.496  0.680  1.0
  Tb  Tb2  1  0.020  0.504  0.820  1.0
  Tb  Tb3  1  0.480  0.996  0.320  1.0
  Tb  Tb4  1  0.020  0.996  0.820  1.0
  Tb  Tb5  1  0.480  0.504  0.320  1.0
  Tb  Tb6  1  0.980  0.496  0.180  1.0
  Tb  Tb7  1  0.520  0.004  0.680  1.0
  Zr  Zr8  1  0.421  0.750  0.005  1.0
  Zr  Zr9  1  0.079  0.750  0.505  1.0
  Zr  Zr10  1  0.579  0.250  0.995  1.0
  Zr  Zr11  1  0.921  0.250  0.495  1.0
  Se  Se12  1  0.840  0.963  0.404  1.0
  Se  Se13  1  0.660  0.537  0.904  1.0
  Se  Se14  1  0.160  0.463  0.596  1.0
  Se  Se15  1  0.340  0.037  0.096  1.0
  Se  Se16  1  0.160  0.037  0.596  1.0
  Se  Se17  1  0.340  0.463  0.096  1.0
  Se  Se18  1  0.840  0.537  0.404  1.0
  Se  Se19  1  0.660  0.963  0.904  1.0
  Se  Se20  1  0.671  0.750  0.180  1.0
  Se  Se21  1  0.829  0.750  0.680  1.0
  Se  Se22  1  0.329  0.250  0.820  1.0
  Se  Se23  1  0.171  0.250  0.320  1.0
  Se  Se24  1  0.449  0.750  0.503  1.0
  Se  Se25  1  0.051  0.750  0.003  1.0
  Se  Se26  1  0.551  0.250  0.497  1.0
  Se  Se27  1  0.949  0.250  0.997  1.0
  Se  Se28  1  0.192  0.750  0.292  1.0
  Se  Se29  1  0.308  0.750  0.792  1.0
  Se  Se30  1  0.808  0.250  0.708  1.0
  Se  Se31  1  0.692  0.250  0.208  1.0
[/CIF]
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The material described by Tb2ZrSe5 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Zr(1) is bonded to one Se(2), one Se(3), one Se(4), and four equivalent Se(1) atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Tb(1) and two equivalent Zr(1) atoms to form distorted SeTb2Zr2 tetrahedra that share corners with two equivalent Se(4)Tb4Zr square pyramids, corners with four equivalent Se(3)Tb4Zr square pyramids, corners with six equivalent Se(1)Tb2Zr2 tetrahedra, corners with two equivalent Se(2)Tb4Zr trigonal bipyramids,  an edgeedge with one Se(3)Tb4Zr square pyramid, edges with two equivalent Se(4)Tb4Zr square pyramids,  an edgeedge with one Se(1)Tb2Zr2 tetrahedra, and edges with two equivalent Se(2)Tb4Zr trigonal bipyramids. In the second Se site, Se(2) is bonded to four equivalent Tb(1) and one Zr(1) atom to form distorted SeTb4Zr trigonal bipyramids that share  a cornercorner with one Se(4)Tb4Zr square pyramid, corners with five equivalent Se(3)Tb4Zr square pyramids, corners with four equivalent Se(1)Tb2Zr2 tetrahedra, corners with four equivalent Se(2)Tb4Zr trigonal bipyramids, edges with two equivalent Se(3)Tb4Zr square pyramids, edges with four equivalent Se(4)Tb4Zr square pyramids, and edges with four equivalent Se(1)Tb2Zr2 tetrahedra. In the third Se site, Se(3) is bonded to four equivalent Tb(1) and one Zr(1) atom to form SeTb4Zr square pyramids that share corners with four equivalent Se(4)Tb4Zr square pyramids, corners with eight equivalent Se(1)Tb2Zr2 tetrahedra, corners with five equivalent Se(2)Tb4Zr trigonal bipyramids,  an edgeedge with one Se(4)Tb4Zr square pyramid, edges with two equivalent Se(3)Tb4Zr square pyramids, edges with two equivalent Se(1)Tb2Zr2 tetrahedra, edges with two equivalent Se(2)Tb4Zr trigonal bipyramids, and  a faceface with one Se(4)Tb4Zr square pyramid. In the fourth Se site, Se(4) is bonded to four equivalent Tb(1) and one Zr(1) atom to form distorted SeTb4Zr square pyramids that share corners with four equivalent Se(3)Tb4Zr square pyramids, corners with four equivalent Se(4)Tb4Zr square pyramids, corners with four equivalent Se(1)Tb2Zr2 tetrahedra,  a cornercorner with one Se(2)Tb4Zr trigonal bipyramid,  an edgeedge with one Se(3)Tb4Zr square pyramid, edges with four equivalent Se(1)Tb2Zr2 tetrahedra, edges with four equivalent Se(2)Tb4Zr trigonal bipyramids, and  a faceface with one Se(3)Tb4Zr square pyramid. is represented by the CIF file [CIF]
data_Tb2ZrSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.628
_cell_length_b   8.087
_cell_length_c   12.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   752.739
_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
  Tb  Tb0  1  0.980  0.004  0.180  1.0
  Tb  Tb1  1  0.520  0.496  0.680  1.0
  Tb  Tb2  1  0.020  0.504  0.820  1.0
  Tb  Tb3  1  0.480  0.996  0.320  1.0
  Tb  Tb4  1  0.020  0.996  0.820  1.0
  Tb  Tb5  1  0.480  0.504  0.320  1.0
  Tb  Tb6  1  0.980  0.496  0.180  1.0
  Tb  Tb7  1  0.520  0.004  0.680  1.0
  Zr  Zr8  1  0.421  0.750  0.005  1.0
  Zr  Zr9  1  0.079  0.750  0.505  1.0
  Zr  Zr10  1  0.579  0.250  0.995  1.0
  Zr  Zr11  1  0.921  0.250  0.495  1.0
  Se  Se12  1  0.840  0.963  0.404  1.0
  Se  Se13  1  0.660  0.537  0.904  1.0
  Se  Se14  1  0.160  0.463  0.596  1.0
  Se  Se15  1  0.340  0.037  0.096  1.0
  Se  Se16  1  0.160  0.037  0.596  1.0
  Se  Se17  1  0.340  0.463  0.096  1.0
  Se  Se18  1  0.840  0.537  0.404  1.0
  Se  Se19  1  0.660  0.963  0.904  1.0
  Se  Se20  1  0.671  0.750  0.180  1.0
  Se  Se21  1  0.829  0.750  0.680  1.0
  Se  Se22  1  0.329  0.250  0.820  1.0
  Se  Se23  1  0.171  0.250  0.320  1.0
  Se  Se24  1  0.449  0.750  0.503  1.0
  Se  Se25  1  0.051  0.750  0.003  1.0
  Se  Se26  1  0.551  0.250  0.497  1.0
  Se  Se27  1  0.949  0.250  0.997  1.0
  Se  Se28  1  0.192  0.750  0.292  1.0
  Se  Se29  1  0.308  0.750  0.792  1.0
  Se  Se30  1  0.808  0.250  0.708  1.0
  Se  Se31  1  0.692  0.250  0.208  1.0
[/CIF]
.