The crystal structure described by Ba2V(CuS2)3 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. V(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form VS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one V(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra,  an edgeedge with one V(1)S4 tetrahedra,  an edgeedge with one Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra,  an edgeedge with one V(1)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one V(1), one Cu(2), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one V(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2V(CuS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.834
_cell_length_b   8.834
_cell_length_c   10.759
_cell_angle_alpha   53.753
_cell_angle_beta   53.753
_cell_angle_gamma   61.112
_symmetry_Int_Tables_number   1
_cell_volume   534.464
_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
  Ba  Ba0  1  0.855  0.785  0.056  1.0
  Ba  Ba1  1  0.215  0.145  0.444  1.0
  Ba  Ba2  1  0.145  0.215  0.944  1.0
  Ba  Ba3  1  0.785  0.855  0.556  1.0
  V  V4  1  0.361  0.639  0.250  1.0
  V  V5  1  0.639  0.361  0.750  1.0
  Cu  Cu6  1  0.323  0.654  0.508  1.0
  Cu  Cu7  1  0.654  0.323  0.008  1.0
  Cu  Cu8  1  0.334  0.666  0.750  1.0
  Cu  Cu9  1  0.666  0.334  0.250  1.0
  Cu  Cu10  1  0.677  0.346  0.492  1.0
  Cu  Cu11  1  0.346  0.677  0.992  1.0
  S  S12  1  0.616  0.616  0.018  1.0
  S  S13  1  0.695  0.064  0.238  1.0
  S  S14  1  0.384  0.384  0.982  1.0
  S  S15  1  0.652  0.105  0.757  1.0
  S  S16  1  0.305  0.936  0.762  1.0
  S  S17  1  0.064  0.695  0.738  1.0
  S  S18  1  0.348  0.895  0.243  1.0
  S  S19  1  0.384  0.384  0.482  1.0
  S  S20  1  0.105  0.652  0.257  1.0
  S  S21  1  0.936  0.305  0.262  1.0
  S  S22  1  0.616  0.616  0.518  1.0
  S  S23  1  0.895  0.348  0.743  1.0
[/CIF]
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The crystal structure described by Ba2V(CuS2)3 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. V(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form VS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one V(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra,  an edgeedge with one V(1)S4 tetrahedra,  an edgeedge with one Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra,  an edgeedge with one V(1)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one V(1), one Cu(2), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one V(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2V(CuS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.834
_cell_length_b   8.834
_cell_length_c   10.759
_cell_angle_alpha   53.753
_cell_angle_beta   53.753
_cell_angle_gamma   61.112
_symmetry_Int_Tables_number   1
_cell_volume   534.464
_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
  Ba  Ba0  1  0.855  0.785  0.056  1.0
  Ba  Ba1  1  0.215  0.145  0.444  1.0
  Ba  Ba2  1  0.145  0.215  0.944  1.0
  Ba  Ba3  1  0.785  0.855  0.556  1.0
  V  V4  1  0.361  0.639  0.250  1.0
  V  V5  1  0.639  0.361  0.750  1.0
  Cu  Cu6  1  0.323  0.654  0.508  1.0
  Cu  Cu7  1  0.654  0.323  0.008  1.0
  Cu  Cu8  1  0.334  0.666  0.750  1.0
  Cu  Cu9  1  0.666  0.334  0.250  1.0
  Cu  Cu10  1  0.677  0.346  0.492  1.0
  Cu  Cu11  1  0.346  0.677  0.992  1.0
  S  S12  1  0.616  0.616  0.018  1.0
  S  S13  1  0.695  0.064  0.238  1.0
  S  S14  1  0.384  0.384  0.982  1.0
  S  S15  1  0.652  0.105  0.757  1.0
  S  S16  1  0.305  0.936  0.762  1.0
  S  S17  1  0.064  0.695  0.738  1.0
  S  S18  1  0.348  0.895  0.243  1.0
  S  S19  1  0.384  0.384  0.482  1.0
  S  S20  1  0.105  0.652  0.257  1.0
  S  S21  1  0.936  0.305  0.262  1.0
  S  S22  1  0.616  0.616  0.518  1.0
  S  S23  1  0.895  0.348  0.743  1.0
[/CIF]
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