The material described by Cu2ZrTe3 crystallizes in the monoclinic C2/m space group. Zr(1) is bonded in a 9-coordinate geometry to one Cu(2), two equivalent Cu(1), one Te(3), two equivalent Te(1), and three equivalent Te(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to two equivalent Zr(1), one Cu(1), two equivalent Te(1), and two equivalent Te(3) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Cu(2), one Te(3), and three equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Zr(1) and two equivalent Cu(1) atoms to form distorted TeZr2Cu2 tetrahedra that share corners with two equivalent Te(1)Zr2Cu2 tetrahedra, corners with two equivalent Te(3)ZrCu3 tetrahedra,  an edgeedge with one Te(1)Zr2Cu2 tetrahedra, and edges with two equivalent Te(3)ZrCu3 tetrahedra. In the second Te site, Te(2) is bonded in a distorted hexagonal planar geometry to three equivalent Zr(1) and three equivalent Cu(2) atoms. In the third Te site, Te(3) is bonded to one Zr(1), one Cu(2), and two equivalent Cu(1) atoms to form TeZrCu3 tetrahedra that share corners with two equivalent Te(1)Zr2Cu2 tetrahedra, corners with two equivalent Te(3)ZrCu3 tetrahedra, and edges with two equivalent Te(1)Zr2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_ZrCu2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.461
_cell_length_b   10.461
_cell_length_c   7.359
_cell_angle_alpha   81.117
_cell_angle_beta   81.117
_cell_angle_gamma   22.547
_symmetry_Int_Tables_number   1
_cell_volume   304.948
_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
  Zr  Zr0  1  0.854  0.854  0.052  1.0
  Zr  Zr1  1  0.146  0.146  0.948  1.0
  Cu  Cu2  1  0.549  0.549  0.851  1.0
  Cu  Cu3  1  0.451  0.451  0.149  1.0
  Cu  Cu4  1  0.786  0.786  0.424  1.0
  Cu  Cu5  1  0.214  0.214  0.576  1.0
  Te  Te6  1  0.579  0.579  0.178  1.0
  Te  Te7  1  0.421  0.421  0.822  1.0
  Te  Te8  1  0.250  0.250  0.222  1.0
  Te  Te9  1  0.750  0.750  0.778  1.0
  Te  Te10  1  0.915  0.915  0.360  1.0
  Te  Te11  1  0.085  0.085  0.640  1.0
[/CIF]
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The material described by Cu2ZrTe3 crystallizes in the monoclinic C2/m space group. Zr(1) is bonded in a 9-coordinate geometry to one Cu(2), two equivalent Cu(1), one Te(3), two equivalent Te(1), and three equivalent Te(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to two equivalent Zr(1), one Cu(1), two equivalent Te(1), and two equivalent Te(3) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Cu(2), one Te(3), and three equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Zr(1) and two equivalent Cu(1) atoms to form distorted TeZr2Cu2 tetrahedra that share corners with two equivalent Te(1)Zr2Cu2 tetrahedra, corners with two equivalent Te(3)ZrCu3 tetrahedra,  an edgeedge with one Te(1)Zr2Cu2 tetrahedra, and edges with two equivalent Te(3)ZrCu3 tetrahedra. In the second Te site, Te(2) is bonded in a distorted hexagonal planar geometry to three equivalent Zr(1) and three equivalent Cu(2) atoms. In the third Te site, Te(3) is bonded to one Zr(1), one Cu(2), and two equivalent Cu(1) atoms to form TeZrCu3 tetrahedra that share corners with two equivalent Te(1)Zr2Cu2 tetrahedra, corners with two equivalent Te(3)ZrCu3 tetrahedra, and edges with two equivalent Te(1)Zr2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_ZrCu2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.461
_cell_length_b   10.461
_cell_length_c   7.359
_cell_angle_alpha   81.117
_cell_angle_beta   81.117
_cell_angle_gamma   22.547
_symmetry_Int_Tables_number   1
_cell_volume   304.948
_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
  Zr  Zr0  1  0.854  0.854  0.052  1.0
  Zr  Zr1  1  0.146  0.146  0.948  1.0
  Cu  Cu2  1  0.549  0.549  0.851  1.0
  Cu  Cu3  1  0.451  0.451  0.149  1.0
  Cu  Cu4  1  0.786  0.786  0.424  1.0
  Cu  Cu5  1  0.214  0.214  0.576  1.0
  Te  Te6  1  0.579  0.579  0.178  1.0
  Te  Te7  1  0.421  0.421  0.822  1.0
  Te  Te8  1  0.250  0.250  0.222  1.0
  Te  Te9  1  0.750  0.750  0.778  1.0
  Te  Te10  1  0.915  0.915  0.360  1.0
  Te  Te11  1  0.085  0.085  0.640  1.0
[/CIF]
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