The structure described by NaCuZrSe3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. Zr(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted ZrSe6 octahedra that share  a cornercorner with one Cu(1)Se4 tetrahedra, edges with four equivalent Zr(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to one Se(3) and three equivalent Se(2) atoms to form distorted CuSe4 tetrahedra that share  a cornercorner with one Zr(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and three equivalent Zr(1) atoms to form edge-sharing SeNa2Zr3 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Zr(1), and three equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to three equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaZrCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.849
_cell_length_b   10.328
_cell_length_c   13.561
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.162
_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
  Na  Na0  1  0.250  0.044  0.228  1.0
  Na  Na1  1  0.750  0.956  0.772  1.0
  Na  Na2  1  0.750  0.544  0.272  1.0
  Na  Na3  1  0.250  0.456  0.728  1.0
  Zr  Zr4  1  0.250  0.322  0.010  1.0
  Zr  Zr5  1  0.750  0.678  0.990  1.0
  Zr  Zr6  1  0.750  0.822  0.490  1.0
  Zr  Zr7  1  0.250  0.178  0.510  1.0
  Cu  Cu8  1  0.250  0.591  0.492  1.0
  Cu  Cu9  1  0.750  0.409  0.508  1.0
  Cu  Cu10  1  0.750  0.091  0.008  1.0
  Cu  Cu11  1  0.250  0.909  0.992  1.0
  Se  Se12  1  0.250  0.564  0.104  1.0
  Se  Se13  1  0.750  0.436  0.896  1.0
  Se  Se14  1  0.750  0.064  0.396  1.0
  Se  Se15  1  0.250  0.936  0.604  1.0
  Se  Se16  1  0.250  0.382  0.396  1.0
  Se  Se17  1  0.750  0.618  0.604  1.0
  Se  Se18  1  0.750  0.882  0.104  1.0
  Se  Se19  1  0.250  0.118  0.896  1.0
  Se  Se20  1  0.250  0.752  0.362  1.0
  Se  Se21  1  0.750  0.248  0.638  1.0
  Se  Se22  1  0.750  0.252  0.138  1.0
  Se  Se23  1  0.250  0.748  0.862  1.0
[/CIF]
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The structure described by NaCuZrSe3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. Zr(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted ZrSe6 octahedra that share  a cornercorner with one Cu(1)Se4 tetrahedra, edges with four equivalent Zr(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to one Se(3) and three equivalent Se(2) atoms to form distorted CuSe4 tetrahedra that share  a cornercorner with one Zr(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and three equivalent Zr(1) atoms to form edge-sharing SeNa2Zr3 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Zr(1), and three equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to three equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaZrCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.849
_cell_length_b   10.328
_cell_length_c   13.561
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.162
_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
  Na  Na0  1  0.250  0.044  0.228  1.0
  Na  Na1  1  0.750  0.956  0.772  1.0
  Na  Na2  1  0.750  0.544  0.272  1.0
  Na  Na3  1  0.250  0.456  0.728  1.0
  Zr  Zr4  1  0.250  0.322  0.010  1.0
  Zr  Zr5  1  0.750  0.678  0.990  1.0
  Zr  Zr6  1  0.750  0.822  0.490  1.0
  Zr  Zr7  1  0.250  0.178  0.510  1.0
  Cu  Cu8  1  0.250  0.591  0.492  1.0
  Cu  Cu9  1  0.750  0.409  0.508  1.0
  Cu  Cu10  1  0.750  0.091  0.008  1.0
  Cu  Cu11  1  0.250  0.909  0.992  1.0
  Se  Se12  1  0.250  0.564  0.104  1.0
  Se  Se13  1  0.750  0.436  0.896  1.0
  Se  Se14  1  0.750  0.064  0.396  1.0
  Se  Se15  1  0.250  0.936  0.604  1.0
  Se  Se16  1  0.250  0.382  0.396  1.0
  Se  Se17  1  0.750  0.618  0.604  1.0
  Se  Se18  1  0.750  0.882  0.104  1.0
  Se  Se19  1  0.250  0.118  0.896  1.0
  Se  Se20  1  0.250  0.752  0.362  1.0
  Se  Se21  1  0.750  0.248  0.638  1.0
  Se  Se22  1  0.750  0.252  0.138  1.0
  Se  Se23  1  0.250  0.748  0.862  1.0
[/CIF]
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