The material described by V3S crystallizes in the tetragonal P4_2/nbc space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent S(1) atoms. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to two equivalent S(1) atoms. In the third V site, V(3) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. S(1) is bonded in a 8-coordinate geometry to two equivalent V(1), two equivalent V(2), and four equivalent V(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.629
_cell_length_b   9.290
_cell_length_c   9.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   399.508
_cell_formula_units_Z   8
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  0.750  0.840  0.840  1.0
  V  V1  1  0.250  0.160  0.160  1.0
  V  V2  1  0.250  0.547  0.547  1.0
  V  V3  1  0.750  0.453  0.453  1.0
  V  V4  1  0.000  0.750  0.102  1.0
  V  V5  1  0.000  0.750  0.398  1.0
  V  V6  1  0.750  0.340  0.160  1.0
  V  V7  1  0.250  0.660  0.840  1.0
  V  V8  1  0.750  0.547  0.953  1.0
  V  V9  1  0.750  0.047  0.047  1.0
  V  V10  1  0.000  0.250  0.602  1.0
  V  V11  1  0.250  0.340  0.340  1.0
  V  V12  1  0.000  0.250  0.898  1.0
  V  V13  1  0.750  0.660  0.660  1.0
  V  V14  1  0.500  0.898  0.250  1.0
  V  V15  1  0.750  0.160  0.340  1.0
  V  V16  1  0.250  0.047  0.453  1.0
  V  V17  1  0.250  0.840  0.660  1.0
  V  V18  1  0.500  0.102  0.750  1.0
  V  V19  1  0.500  0.602  0.250  1.0
  V  V20  1  0.250  0.953  0.953  1.0
  V  V21  1  0.250  0.453  0.047  1.0
  V  V22  1  0.500  0.398  0.750  1.0
  V  V23  1  0.750  0.953  0.547  1.0
  S  S24  1  0.500  0.750  0.459  1.0
  S  S25  1  0.500  0.750  0.041  1.0
  S  S26  1  0.500  0.250  0.959  1.0
  S  S27  1  0.500  0.250  0.541  1.0
  S  S28  1  0.000  0.041  0.750  1.0
  S  S29  1  0.000  0.959  0.250  1.0
  S  S30  1  0.000  0.459  0.750  1.0
  S  S31  1  0.000  0.541  0.250  1.0
[/CIF]
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The material described by V3S crystallizes in the tetragonal P4_2/nbc space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent S(1) atoms. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to two equivalent S(1) atoms. In the third V site, V(3) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. S(1) is bonded in a 8-coordinate geometry to two equivalent V(1), two equivalent V(2), and four equivalent V(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.629
_cell_length_b   9.290
_cell_length_c   9.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   399.508
_cell_formula_units_Z   8
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  0.750  0.840  0.840  1.0
  V  V1  1  0.250  0.160  0.160  1.0
  V  V2  1  0.250  0.547  0.547  1.0
  V  V3  1  0.750  0.453  0.453  1.0
  V  V4  1  0.000  0.750  0.102  1.0
  V  V5  1  0.000  0.750  0.398  1.0
  V  V6  1  0.750  0.340  0.160  1.0
  V  V7  1  0.250  0.660  0.840  1.0
  V  V8  1  0.750  0.547  0.953  1.0
  V  V9  1  0.750  0.047  0.047  1.0
  V  V10  1  0.000  0.250  0.602  1.0
  V  V11  1  0.250  0.340  0.340  1.0
  V  V12  1  0.000  0.250  0.898  1.0
  V  V13  1  0.750  0.660  0.660  1.0
  V  V14  1  0.500  0.898  0.250  1.0
  V  V15  1  0.750  0.160  0.340  1.0
  V  V16  1  0.250  0.047  0.453  1.0
  V  V17  1  0.250  0.840  0.660  1.0
  V  V18  1  0.500  0.102  0.750  1.0
  V  V19  1  0.500  0.602  0.250  1.0
  V  V20  1  0.250  0.953  0.953  1.0
  V  V21  1  0.250  0.453  0.047  1.0
  V  V22  1  0.500  0.398  0.750  1.0
  V  V23  1  0.750  0.953  0.547  1.0
  S  S24  1  0.500  0.750  0.459  1.0
  S  S25  1  0.500  0.750  0.041  1.0
  S  S26  1  0.500  0.250  0.959  1.0
  S  S27  1  0.500  0.250  0.541  1.0
  S  S28  1  0.000  0.041  0.750  1.0
  S  S29  1  0.000  0.959  0.250  1.0
  S  S30  1  0.000  0.459  0.750  1.0
  S  S31  1  0.000  0.541  0.250  1.0
[/CIF]
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