The material described by Cs3VS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. V(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one V(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(1), and one V(1) atom. In the third S site, S(3) is bonded to one Cs(2), four equivalent Cs(1), and one V(1) atom to form distorted edge-sharing SCs5V octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.816
_cell_length_b   9.813
_cell_length_c   11.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1117.385
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.544  0.208  0.040  1.0
  Cs  Cs1  1  0.044  0.292  0.460  1.0
  Cs  Cs2  1  0.456  0.792  0.540  1.0
  Cs  Cs3  1  0.956  0.708  0.960  1.0
  Cs  Cs4  1  0.456  0.792  0.960  1.0
  Cs  Cs5  1  0.956  0.708  0.540  1.0
  Cs  Cs6  1  0.544  0.208  0.460  1.0
  Cs  Cs7  1  0.044  0.292  0.040  1.0
  Cs  Cs8  1  0.651  0.412  0.750  1.0
  Cs  Cs9  1  0.151  0.088  0.750  1.0
  Cs  Cs10  1  0.349  0.588  0.250  1.0
  Cs  Cs11  1  0.849  0.912  0.250  1.0
  V  V12  1  0.723  0.982  0.750  1.0
  V  V13  1  0.223  0.518  0.750  1.0
  V  V14  1  0.277  0.018  0.250  1.0
  V  V15  1  0.777  0.482  0.250  1.0
  S  S16  1  0.828  0.047  0.597  1.0
  S  S17  1  0.328  0.453  0.903  1.0
  S  S18  1  0.172  0.953  0.097  1.0
  S  S19  1  0.672  0.547  0.403  1.0
  S  S20  1  0.172  0.953  0.403  1.0
  S  S21  1  0.672  0.547  0.097  1.0
  S  S22  1  0.828  0.047  0.903  1.0
  S  S23  1  0.328  0.453  0.597  1.0
  S  S24  1  0.519  0.065  0.750  1.0
  S  S25  1  0.019  0.435  0.750  1.0
  S  S26  1  0.481  0.935  0.250  1.0
  S  S27  1  0.981  0.565  0.250  1.0
  S  S28  1  0.711  0.763  0.750  1.0
  S  S29  1  0.211  0.737  0.750  1.0
  S  S30  1  0.289  0.237  0.250  1.0
  S  S31  1  0.789  0.263  0.250  1.0
[/CIF]
.
The material described by Cs3VS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. V(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one V(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(1), and one V(1) atom. In the third S site, S(3) is bonded to one Cs(2), four equivalent Cs(1), and one V(1) atom to form distorted edge-sharing SCs5V octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.816
_cell_length_b   9.813
_cell_length_c   11.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1117.385
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.544  0.208  0.040  1.0
  Cs  Cs1  1  0.044  0.292  0.460  1.0
  Cs  Cs2  1  0.456  0.792  0.540  1.0
  Cs  Cs3  1  0.956  0.708  0.960  1.0
  Cs  Cs4  1  0.456  0.792  0.960  1.0
  Cs  Cs5  1  0.956  0.708  0.540  1.0
  Cs  Cs6  1  0.544  0.208  0.460  1.0
  Cs  Cs7  1  0.044  0.292  0.040  1.0
  Cs  Cs8  1  0.651  0.412  0.750  1.0
  Cs  Cs9  1  0.151  0.088  0.750  1.0
  Cs  Cs10  1  0.349  0.588  0.250  1.0
  Cs  Cs11  1  0.849  0.912  0.250  1.0
  V  V12  1  0.723  0.982  0.750  1.0
  V  V13  1  0.223  0.518  0.750  1.0
  V  V14  1  0.277  0.018  0.250  1.0
  V  V15  1  0.777  0.482  0.250  1.0
  S  S16  1  0.828  0.047  0.597  1.0
  S  S17  1  0.328  0.453  0.903  1.0
  S  S18  1  0.172  0.953  0.097  1.0
  S  S19  1  0.672  0.547  0.403  1.0
  S  S20  1  0.172  0.953  0.403  1.0
  S  S21  1  0.672  0.547  0.097  1.0
  S  S22  1  0.828  0.047  0.903  1.0
  S  S23  1  0.328  0.453  0.597  1.0
  S  S24  1  0.519  0.065  0.750  1.0
  S  S25  1  0.019  0.435  0.750  1.0
  S  S26  1  0.481  0.935  0.250  1.0
  S  S27  1  0.981  0.565  0.250  1.0
  S  S28  1  0.711  0.763  0.750  1.0
  S  S29  1  0.211  0.737  0.750  1.0
  S  S30  1  0.289  0.237  0.250  1.0
  S  S31  1  0.789  0.263  0.250  1.0
[/CIF]
.