The material structure described by NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. Nb(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent Cu(1), two equivalent Te(1), and two equivalent Se(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Te(1), and two equivalent Se(1) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Te(1), and two equivalent Se(1) atoms. Te(1) is bonded to one Nb(1), one Cu(2), and two equivalent Cu(1) atoms to form TeNbCu3 tetrahedra that share corners with two equivalent Te(1)NbCu3 tetrahedra, corners with four equivalent Se(1)NbCu3 tetrahedra,  an edgeedge with one Te(1)NbCu3 tetrahedra, and edges with two equivalent Se(1)NbCu3 tetrahedra. Se(1) is bonded to one Nb(1), one Cu(2), and two equivalent Cu(1) atoms to form SeNbCu3 tetrahedra that share corners with two equivalent Se(1)NbCu3 tetrahedra, corners with four equivalent Te(1)NbCu3 tetrahedra,  an edgeedge with one Se(1)NbCu3 tetrahedra, and edges with two equivalent Te(1)NbCu3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCu3(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.858
_cell_length_c   5.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.089
_symmetry_Int_Tables_number   1
_cell_volume   200.316
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.000  0.000  0.997  1.0
  Cu  Cu1  1  0.000  0.500  0.987  1.0
  Cu  Cu2  1  0.500  0.000  0.987  1.0
  Cu  Cu3  1  0.000  0.000  0.505  1.0
  Te  Te4  1  0.734  0.734  0.260  1.0
  Te  Te5  1  0.266  0.266  0.260  1.0
  Se  Se6  1  0.759  0.241  0.752  1.0
  Se  Se7  1  0.241  0.759  0.752  1.0
[/CIF]
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The material structure described by NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. Nb(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent Cu(1), two equivalent Te(1), and two equivalent Se(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Te(1), and two equivalent Se(1) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Te(1), and two equivalent Se(1) atoms. Te(1) is bonded to one Nb(1), one Cu(2), and two equivalent Cu(1) atoms to form TeNbCu3 tetrahedra that share corners with two equivalent Te(1)NbCu3 tetrahedra, corners with four equivalent Se(1)NbCu3 tetrahedra,  an edgeedge with one Te(1)NbCu3 tetrahedra, and edges with two equivalent Se(1)NbCu3 tetrahedra. Se(1) is bonded to one Nb(1), one Cu(2), and two equivalent Cu(1) atoms to form SeNbCu3 tetrahedra that share corners with two equivalent Se(1)NbCu3 tetrahedra, corners with four equivalent Te(1)NbCu3 tetrahedra,  an edgeedge with one Se(1)NbCu3 tetrahedra, and edges with two equivalent Te(1)NbCu3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCu3(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.858
_cell_length_c   5.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.089
_symmetry_Int_Tables_number   1
_cell_volume   200.316
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.000  0.000  0.997  1.0
  Cu  Cu1  1  0.000  0.500  0.987  1.0
  Cu  Cu2  1  0.500  0.000  0.987  1.0
  Cu  Cu3  1  0.000  0.000  0.505  1.0
  Te  Te4  1  0.734  0.734  0.260  1.0
  Te  Te5  1  0.266  0.266  0.260  1.0
  Se  Se6  1  0.759  0.241  0.752  1.0
  Se  Se7  1  0.241  0.759  0.752  1.0
[/CIF]
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