The compound described by BaVS3 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(2), one S(4), two equivalent S(3), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with four equivalent Ba(3)S12 cuboctahedra,  a cornercorner with one V(2)S6 octahedra,  a cornercorner with one V(3)S6 octahedra, corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(4)S6 octahedra, faces with two equivalent Ba(3)S12 cuboctahedra, faces with three equivalent Ba(2)S12 cuboctahedra, faces with three equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra,  a faceface with one V(4)S6 octahedra, faces with two equivalent V(2)S6 octahedra, and faces with two equivalent V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 13-24°. In the second Ba site, Ba(2) is bonded to one S(1), one S(3), two equivalent S(4), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(2)S12 cuboctahedra, corners with four equivalent Ba(4)S12 cuboctahedra,  a cornercorner with one V(3)S6 octahedra,  a cornercorner with one V(4)S6 octahedra, corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, faces with two equivalent Ba(4)S12 cuboctahedra, faces with three equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ba(3)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra,  a faceface with one V(2)S6 octahedra, faces with two equivalent V(3)S6 octahedra, and faces with two equivalent V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-26°. In the third Ba site, Ba(3) is bonded to one S(2), one S(4), two equivalent S(1), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(3)S12 cuboctahedra, corners with four equivalent Ba(1)S12 cuboctahedra,  a cornercorner with one V(1)S6 octahedra,  a cornercorner with one V(4)S6 octahedra, corners with two equivalent V(2)S6 octahedra, corners with two equivalent V(3)S6 octahedra, faces with two equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ba(2)S12 cuboctahedra, faces with three equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(2)S6 octahedra,  a faceface with one V(3)S6 octahedra, faces with two equivalent V(1)S6 octahedra, and faces with two equivalent V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. In the fourth Ba site, Ba(4) is bonded to one S(1), one S(3), two equivalent S(2), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(4)S12 cuboctahedra, corners with four equivalent Ba(2)S12 cuboctahedra,  a cornercorner with one V(1)S6 octahedra,  a cornercorner with one V(2)S6 octahedra, corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, faces with two equivalent Ba(2)S12 cuboctahedra, faces with three equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ba(3)S12 cuboctahedra,  a faceface with one V(3)S6 octahedra,  a faceface with one V(4)S6 octahedra, faces with two equivalent V(1)S6 octahedra, and faces with two equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(3)S12 cuboctahedra,  a cornercorner with one Ba(4)S12 cuboctahedra, corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ba(2)S12 cuboctahedra,  a faceface with one Ba(1)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with two equivalent Ba(3)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. In the second V site, V(2) is bonded to one S(2), one S(3), two equivalent S(6), and two equivalent S(7) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(1)S12 cuboctahedra,  a cornercorner with one Ba(4)S12 cuboctahedra, corners with two equivalent Ba(2)S12 cuboctahedra, corners with two equivalent Ba(3)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra,  a faceface with one Ba(3)S12 cuboctahedra, faces with two equivalent Ba(1)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one V(3)S6 octahedra. In the third V site, V(3) is bonded to one S(3), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(1)S12 cuboctahedra,  a cornercorner with one Ba(2)S12 cuboctahedra, corners with two equivalent Ba(3)S12 cuboctahedra, corners with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Ba(3)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(1)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra,  a faceface with one V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. In the fourth V site, V(4) is bonded to one S(1), one S(4), two equivalent S(5), and two equivalent S(8) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(2)S12 cuboctahedra,  a cornercorner with one Ba(3)S12 cuboctahedra, corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Ba(1)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra, faces with two equivalent Ba(3)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one V(3)S6 octahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one V(1), and one V(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one V(1), and one V(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one V(2), and one V(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one V(3), and one V(4) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(1), and one V(4) atom. In the sixth S site, S(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(1), and one V(2) atom to form distorted face-sharing SBa4V2 octahedra. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(2), and one V(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(3), and one V(4) atom. is represented by the CIF card [CIF]
data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   6.763
_cell_length_c   6.763
_cell_angle_alpha   60.729
_cell_angle_beta   90.118
_cell_angle_gamma   90.118
_symmetry_Int_Tables_number   1
_cell_volume   224.957
_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  0.254  0.335  0.335  1.0
  Ba  Ba1  1  0.754  0.660  0.660  1.0
  S  S2  1  0.244  0.827  0.827  1.0
  S  S3  1  0.744  0.166  0.166  1.0
  S  S4  1  0.261  0.839  0.318  1.0
  S  S5  1  0.261  0.318  0.839  1.0
  S  S6  1  0.760  0.158  0.676  1.0
  S  S7  1  0.760  0.676  0.158  1.0
  V  V8  1  0.493  0.973  0.973  1.0
  V  V9  1  0.992  0.021  0.021  1.0
[/CIF]
.
The compound described by BaVS3 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(2), one S(4), two equivalent S(3), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with four equivalent Ba(3)S12 cuboctahedra,  a cornercorner with one V(2)S6 octahedra,  a cornercorner with one V(3)S6 octahedra, corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(4)S6 octahedra, faces with two equivalent Ba(3)S12 cuboctahedra, faces with three equivalent Ba(2)S12 cuboctahedra, faces with three equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra,  a faceface with one V(4)S6 octahedra, faces with two equivalent V(2)S6 octahedra, and faces with two equivalent V(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 13-24°. In the second Ba site, Ba(2) is bonded to one S(1), one S(3), two equivalent S(4), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(2)S12 cuboctahedra, corners with four equivalent Ba(4)S12 cuboctahedra,  a cornercorner with one V(3)S6 octahedra,  a cornercorner with one V(4)S6 octahedra, corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, faces with two equivalent Ba(4)S12 cuboctahedra, faces with three equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ba(3)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra,  a faceface with one V(2)S6 octahedra, faces with two equivalent V(3)S6 octahedra, and faces with two equivalent V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-26°. In the third Ba site, Ba(3) is bonded to one S(2), one S(4), two equivalent S(1), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(3)S12 cuboctahedra, corners with four equivalent Ba(1)S12 cuboctahedra,  a cornercorner with one V(1)S6 octahedra,  a cornercorner with one V(4)S6 octahedra, corners with two equivalent V(2)S6 octahedra, corners with two equivalent V(3)S6 octahedra, faces with two equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ba(2)S12 cuboctahedra, faces with three equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(2)S6 octahedra,  a faceface with one V(3)S6 octahedra, faces with two equivalent V(1)S6 octahedra, and faces with two equivalent V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. In the fourth Ba site, Ba(4) is bonded to one S(1), one S(3), two equivalent S(2), two equivalent S(5), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(4)S12 cuboctahedra, corners with four equivalent Ba(2)S12 cuboctahedra,  a cornercorner with one V(1)S6 octahedra,  a cornercorner with one V(2)S6 octahedra, corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, faces with two equivalent Ba(2)S12 cuboctahedra, faces with three equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ba(3)S12 cuboctahedra,  a faceface with one V(3)S6 octahedra,  a faceface with one V(4)S6 octahedra, faces with two equivalent V(1)S6 octahedra, and faces with two equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), two equivalent S(5), and two equivalent S(6) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(3)S12 cuboctahedra,  a cornercorner with one Ba(4)S12 cuboctahedra, corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ba(2)S12 cuboctahedra,  a faceface with one Ba(1)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with two equivalent Ba(3)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. In the second V site, V(2) is bonded to one S(2), one S(3), two equivalent S(6), and two equivalent S(7) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(1)S12 cuboctahedra,  a cornercorner with one Ba(4)S12 cuboctahedra, corners with two equivalent Ba(2)S12 cuboctahedra, corners with two equivalent Ba(3)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra,  a faceface with one Ba(3)S12 cuboctahedra, faces with two equivalent Ba(1)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one V(3)S6 octahedra. In the third V site, V(3) is bonded to one S(3), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(1)S12 cuboctahedra,  a cornercorner with one Ba(2)S12 cuboctahedra, corners with two equivalent Ba(3)S12 cuboctahedra, corners with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Ba(3)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(1)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra,  a faceface with one V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. In the fourth V site, V(4) is bonded to one S(1), one S(4), two equivalent S(5), and two equivalent S(8) atoms to form distorted VS6 octahedra that share  a cornercorner with one Ba(2)S12 cuboctahedra,  a cornercorner with one Ba(3)S12 cuboctahedra, corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Ba(1)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra, faces with two equivalent Ba(3)S12 cuboctahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one V(3)S6 octahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one V(1), and one V(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one V(1), and one V(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one V(2), and one V(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one V(3), and one V(4) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(1), and one V(4) atom. In the sixth S site, S(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(1), and one V(2) atom to form distorted face-sharing SBa4V2 octahedra. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(2), and one V(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one V(3), and one V(4) atom. is represented by the CIF card [CIF]
data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   6.763
_cell_length_c   6.763
_cell_angle_alpha   60.729
_cell_angle_beta   90.118
_cell_angle_gamma   90.118
_symmetry_Int_Tables_number   1
_cell_volume   224.957
_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  0.254  0.335  0.335  1.0
  Ba  Ba1  1  0.754  0.660  0.660  1.0
  S  S2  1  0.244  0.827  0.827  1.0
  S  S3  1  0.744  0.166  0.166  1.0
  S  S4  1  0.261  0.839  0.318  1.0
  S  S5  1  0.261  0.318  0.839  1.0
  S  S6  1  0.760  0.158  0.676  1.0
  S  S7  1  0.760  0.676  0.158  1.0
  V  V8  1  0.493  0.973  0.973  1.0
  V  V9  1  0.992  0.021  0.021  1.0
[/CIF]
.