The crystal structure described by Cu3NbSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. Nb(1) is bonded to four equivalent Se(1) atoms to form distorted NbSe4 tetrahedra that share edges with six equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with eight equivalent Cu(1)Se4 tetrahedra and edges with two equivalent Nb(1)Se4 tetrahedra. Se(1) is bonded to one Nb(1) and three equivalent Cu(1) atoms to form a mixture of edge and corner-sharing SeNbCu3 tetrahedra. is represented by the CIF card [CIF]
data_NbCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   5.665
_cell_length_c   5.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.828
_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  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Se  Se4  1  0.250  0.250  0.250  1.0
  Se  Se5  1  0.750  0.750  0.250  1.0
  Se  Se6  1  0.750  0.250  0.750  1.0
  Se  Se7  1  0.250  0.750  0.750  1.0
[/CIF]
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The crystal structure described by Cu3NbSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. Nb(1) is bonded to four equivalent Se(1) atoms to form distorted NbSe4 tetrahedra that share edges with six equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with eight equivalent Cu(1)Se4 tetrahedra and edges with two equivalent Nb(1)Se4 tetrahedra. Se(1) is bonded to one Nb(1) and three equivalent Cu(1) atoms to form a mixture of edge and corner-sharing SeNbCu3 tetrahedra. is represented by the CIF card [CIF]
data_NbCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   5.665
_cell_length_c   5.665
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.828
_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  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Se  Se4  1  0.250  0.250  0.250  1.0
  Se  Se5  1  0.750  0.750  0.250  1.0
  Se  Se6  1  0.750  0.250  0.750  1.0
  Se  Se7  1  0.250  0.750  0.750  1.0
[/CIF]
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