The crystal structure described by Cu3SbSe4 crystallizes in the trigonal R3m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1) and three equivalent Se(4) atoms to form corner-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(2) and three equivalent Se(1) atoms to form corner-sharing CuSe4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing CuSe4 tetrahedra. Sb(1) is bonded in a rectangular see-saw-like geometry to one Se(4) and three equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent Cu(2) atoms to form SeCu4 tetrahedra that share corners with three equivalent Se(4)Cu3Sb tetrahedra, corners with three equivalent Se(2)Cu4 tetrahedra, and corners with six equivalent Se(1)Cu4 tetrahedra. In the second Se site, Se(2) is bonded to one Cu(2) and three equivalent Cu(3) atoms to form corner-sharing SeCu4 tetrahedra. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Cu(3) and three equivalent Sb(1) atoms. In the fourth Se site, Se(4) is bonded to three equivalent Cu(1) and one Sb(1) atom to form SeCu3Sb tetrahedra that share corners with three equivalent Se(1)Cu4 tetrahedra and corners with six equivalent Se(4)Cu3Sb tetrahedra. is represented by the CIF card [CIF]
data_Cu3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.678
_cell_length_b   13.678
_cell_length_c   13.678
_cell_angle_alpha   16.807
_cell_angle_beta   16.807
_cell_angle_gamma   16.807
_symmetry_Int_Tables_number   1
_cell_volume   186.626
_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
  Cu  Cu0  1  0.994  0.994  0.994  1.0
  Cu  Cu1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.512  0.512  0.512  1.0
  Sb  Sb3  1  0.742  0.742  0.742  1.0
  Se  Se4  1  0.935  0.935  0.935  1.0
  Se  Se5  1  0.191  0.191  0.191  1.0
  Se  Se6  1  0.451  0.451  0.451  1.0
  Se  Se7  1  0.675  0.675  0.675  1.0
[/CIF]
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The crystal structure described by Cu3SbSe4 crystallizes in the trigonal R3m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1) and three equivalent Se(4) atoms to form corner-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(2) and three equivalent Se(1) atoms to form corner-sharing CuSe4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing CuSe4 tetrahedra. Sb(1) is bonded in a rectangular see-saw-like geometry to one Se(4) and three equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent Cu(2) atoms to form SeCu4 tetrahedra that share corners with three equivalent Se(4)Cu3Sb tetrahedra, corners with three equivalent Se(2)Cu4 tetrahedra, and corners with six equivalent Se(1)Cu4 tetrahedra. In the second Se site, Se(2) is bonded to one Cu(2) and three equivalent Cu(3) atoms to form corner-sharing SeCu4 tetrahedra. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Cu(3) and three equivalent Sb(1) atoms. In the fourth Se site, Se(4) is bonded to three equivalent Cu(1) and one Sb(1) atom to form SeCu3Sb tetrahedra that share corners with three equivalent Se(1)Cu4 tetrahedra and corners with six equivalent Se(4)Cu3Sb tetrahedra. is represented by the CIF card [CIF]
data_Cu3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.678
_cell_length_b   13.678
_cell_length_c   13.678
_cell_angle_alpha   16.807
_cell_angle_beta   16.807
_cell_angle_gamma   16.807
_symmetry_Int_Tables_number   1
_cell_volume   186.626
_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
  Cu  Cu0  1  0.994  0.994  0.994  1.0
  Cu  Cu1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.512  0.512  0.512  1.0
  Sb  Sb3  1  0.742  0.742  0.742  1.0
  Se  Se4  1  0.935  0.935  0.935  1.0
  Se  Se5  1  0.191  0.191  0.191  1.0
  Se  Se6  1  0.451  0.451  0.451  1.0
  Se  Se7  1  0.675  0.675  0.675  1.0
[/CIF]
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