The crystal structure described by Ce3VAlS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. V(1) is bonded to six equivalent S(1) atoms to form face-sharing VS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ce(1) and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Ce(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_Ce3AlVS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.018
_cell_length_b   10.018
_cell_length_c   5.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   521.359
_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
  Ce  Ce0  1  0.767  0.140  0.237  1.0
  Ce  Ce1  1  0.373  0.233  0.237  1.0
  Ce  Ce2  1  0.860  0.627  0.237  1.0
  Ce  Ce3  1  0.233  0.860  0.737  1.0
  Ce  Ce4  1  0.627  0.767  0.737  1.0
  Ce  Ce5  1  0.140  0.373  0.737  1.0
  Al  Al6  1  0.667  0.333  0.661  1.0
  Al  Al7  1  0.333  0.667  0.161  1.0
  V  V8  1  0.000  0.000  0.040  1.0
  V  V9  1  0.000  0.000  0.540  1.0
  S  S10  1  0.860  0.086  0.792  1.0
  S  S11  1  0.226  0.140  0.792  1.0
  S  S12  1  0.914  0.774  0.792  1.0
  S  S13  1  0.140  0.914  0.292  1.0
  S  S14  1  0.774  0.860  0.292  1.0
  S  S15  1  0.086  0.226  0.292  1.0
  S  S16  1  0.902  0.418  0.515  1.0
  S  S17  1  0.516  0.098  0.515  1.0
  S  S18  1  0.582  0.484  0.515  1.0
  S  S19  1  0.098  0.582  0.015  1.0
  S  S20  1  0.484  0.902  0.015  1.0
  S  S21  1  0.418  0.516  0.015  1.0
  S  S22  1  0.667  0.333  0.030  1.0
  S  S23  1  0.333  0.667  0.530  1.0
[/CIF]
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The crystal structure described by Ce3VAlS7 crystallizes in the hexagonal P6_3 space group. Ce(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. V(1) is bonded to six equivalent S(1) atoms to form face-sharing VS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ce(1) and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ce(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Ce(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_Ce3AlVS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.018
_cell_length_b   10.018
_cell_length_c   5.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   521.359
_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
  Ce  Ce0  1  0.767  0.140  0.237  1.0
  Ce  Ce1  1  0.373  0.233  0.237  1.0
  Ce  Ce2  1  0.860  0.627  0.237  1.0
  Ce  Ce3  1  0.233  0.860  0.737  1.0
  Ce  Ce4  1  0.627  0.767  0.737  1.0
  Ce  Ce5  1  0.140  0.373  0.737  1.0
  Al  Al6  1  0.667  0.333  0.661  1.0
  Al  Al7  1  0.333  0.667  0.161  1.0
  V  V8  1  0.000  0.000  0.040  1.0
  V  V9  1  0.000  0.000  0.540  1.0
  S  S10  1  0.860  0.086  0.792  1.0
  S  S11  1  0.226  0.140  0.792  1.0
  S  S12  1  0.914  0.774  0.792  1.0
  S  S13  1  0.140  0.914  0.292  1.0
  S  S14  1  0.774  0.860  0.292  1.0
  S  S15  1  0.086  0.226  0.292  1.0
  S  S16  1  0.902  0.418  0.515  1.0
  S  S17  1  0.516  0.098  0.515  1.0
  S  S18  1  0.582  0.484  0.515  1.0
  S  S19  1  0.098  0.582  0.015  1.0
  S  S20  1  0.484  0.902  0.015  1.0
  S  S21  1  0.418  0.516  0.015  1.0
  S  S22  1  0.667  0.333  0.030  1.0
  S  S23  1  0.333  0.667  0.530  1.0
[/CIF]
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