The material structure described by NbCuSe2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nb(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_NbCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.577
_cell_length_b   3.577
_cell_length_c   13.922
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.242
_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
  Nb  Nb0  1  0.333  0.667  0.247  1.0
  Nb  Nb1  1  0.667  0.333  0.747  1.0
  Cu  Cu2  1  0.333  0.667  0.461  1.0
  Cu  Cu3  1  0.667  0.333  0.961  1.0
  Se  Se4  1  0.333  0.667  0.868  1.0
  Se  Se5  1  0.667  0.333  0.130  1.0
  Se  Se6  1  0.667  0.333  0.368  1.0
  Se  Se7  1  0.333  0.667  0.630  1.0
[/CIF]
.
The material structure described by NbCuSe2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nb(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_NbCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.577
_cell_length_b   3.577
_cell_length_c   13.922
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.242
_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
  Nb  Nb0  1  0.333  0.667  0.247  1.0
  Nb  Nb1  1  0.667  0.333  0.747  1.0
  Cu  Cu2  1  0.333  0.667  0.461  1.0
  Cu  Cu3  1  0.667  0.333  0.961  1.0
  Se  Se4  1  0.333  0.667  0.868  1.0
  Se  Se5  1  0.667  0.333  0.130  1.0
  Se  Se6  1  0.667  0.333  0.368  1.0
  Se  Se7  1  0.333  0.667  0.630  1.0
[/CIF]
.