The structure described by V4Cu3S8 crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted edge-sharing VS6 octahedra. Cu(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one V(1), two equivalent V(2), and one Cu(1) atom to form corner-sharing SV3Cu trigonal pyramids. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one V(1), two equivalent V(2), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to three equivalent V(2) and three equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V4Cu3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.328
_cell_length_b   7.328
_cell_length_c   7.328
_cell_angle_alpha   54.029
_cell_angle_beta   54.029
_cell_angle_gamma   54.029
_symmetry_Int_Tables_number   1
_cell_volume   239.426
_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
  V  V0  1  1.000  1.000  1.000  1.0
  V  V1  1  0.471  0.471  0.055  1.0
  V  V2  1  0.471  0.055  0.471  1.0
  V  V3  1  0.055  0.471  0.471  1.0
  Cu  Cu4  1  0.663  0.663  0.107  1.0
  Cu  Cu5  1  0.107  0.663  0.663  1.0
  Cu  Cu6  1  0.663  0.107  0.663  1.0
  S  S7  1  0.761  0.264  0.761  1.0
  S  S8  1  0.264  0.761  0.761  1.0
  S  S9  1  0.752  0.245  0.245  1.0
  S  S10  1  0.245  0.752  0.245  1.0
  S  S11  1  0.761  0.761  0.264  1.0
  S  S12  1  0.727  0.727  0.727  1.0
  S  S13  1  0.245  0.245  0.245  1.0
  S  S14  1  0.245  0.245  0.752  1.0
[/CIF]
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The structure described by V4Cu3S8 crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted edge-sharing VS6 octahedra. Cu(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one V(1), two equivalent V(2), and one Cu(1) atom to form corner-sharing SV3Cu trigonal pyramids. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one V(1), two equivalent V(2), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to three equivalent V(2) and three equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V4Cu3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.328
_cell_length_b   7.328
_cell_length_c   7.328
_cell_angle_alpha   54.029
_cell_angle_beta   54.029
_cell_angle_gamma   54.029
_symmetry_Int_Tables_number   1
_cell_volume   239.426
_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
  V  V0  1  1.000  1.000  1.000  1.0
  V  V1  1  0.471  0.471  0.055  1.0
  V  V2  1  0.471  0.055  0.471  1.0
  V  V3  1  0.055  0.471  0.471  1.0
  Cu  Cu4  1  0.663  0.663  0.107  1.0
  Cu  Cu5  1  0.107  0.663  0.663  1.0
  Cu  Cu6  1  0.663  0.107  0.663  1.0
  S  S7  1  0.761  0.264  0.761  1.0
  S  S8  1  0.264  0.761  0.761  1.0
  S  S9  1  0.752  0.245  0.245  1.0
  S  S10  1  0.245  0.752  0.245  1.0
  S  S11  1  0.761  0.761  0.264  1.0
  S  S12  1  0.727  0.727  0.727  1.0
  S  S13  1  0.245  0.245  0.245  1.0
  S  S14  1  0.245  0.245  0.752  1.0
[/CIF]
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