The material described by NaBaVS4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. V(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and one V(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Ba(1), and one V(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and one V(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ba(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.616
_cell_length_b   6.535
_cell_length_c   12.273
_cell_angle_alpha   70.702
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.893
_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
  Ba  Ba0  1  0.885  0.378  0.344  1.0
  Ba  Ba1  1  0.615  0.378  0.844  1.0
  Ba  Ba2  1  0.115  0.622  0.656  1.0
  Ba  Ba3  1  0.385  0.622  0.156  1.0
  Na  Na4  1  0.116  0.231  0.025  1.0
  Na  Na5  1  0.384  0.231  0.525  1.0
  Na  Na6  1  0.884  0.769  0.975  1.0
  Na  Na7  1  0.616  0.769  0.475  1.0
  V  V8  1  0.619  0.120  0.185  1.0
  V  V9  1  0.881  0.120  0.685  1.0
  V  V10  1  0.381  0.880  0.815  1.0
  V  V11  1  0.119  0.880  0.315  1.0
  S  S12  1  0.790  0.319  0.092  1.0
  S  S13  1  0.710  0.319  0.592  1.0
  S  S14  1  0.210  0.681  0.908  1.0
  S  S15  1  0.290  0.681  0.408  1.0
  S  S16  1  0.937  0.823  0.422  1.0
  S  S17  1  0.563  0.823  0.922  1.0
  S  S18  1  0.063  0.177  0.578  1.0
  S  S19  1  0.437  0.177  0.078  1.0
  S  S20  1  0.570  0.212  0.335  1.0
  S  S21  1  0.930  0.212  0.835  1.0
  S  S22  1  0.430  0.788  0.665  1.0
  S  S23  1  0.070  0.788  0.165  1.0
  S  S24  1  0.171  0.218  0.267  1.0
  S  S25  1  0.329  0.218  0.767  1.0
  S  S26  1  0.829  0.782  0.733  1.0
  S  S27  1  0.671  0.782  0.233  1.0
[/CIF]
.
The material described by NaBaVS4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. V(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and one V(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Ba(1), and one V(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and one V(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ba(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.616
_cell_length_b   6.535
_cell_length_c   12.273
_cell_angle_alpha   70.702
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.893
_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
  Ba  Ba0  1  0.885  0.378  0.344  1.0
  Ba  Ba1  1  0.615  0.378  0.844  1.0
  Ba  Ba2  1  0.115  0.622  0.656  1.0
  Ba  Ba3  1  0.385  0.622  0.156  1.0
  Na  Na4  1  0.116  0.231  0.025  1.0
  Na  Na5  1  0.384  0.231  0.525  1.0
  Na  Na6  1  0.884  0.769  0.975  1.0
  Na  Na7  1  0.616  0.769  0.475  1.0
  V  V8  1  0.619  0.120  0.185  1.0
  V  V9  1  0.881  0.120  0.685  1.0
  V  V10  1  0.381  0.880  0.815  1.0
  V  V11  1  0.119  0.880  0.315  1.0
  S  S12  1  0.790  0.319  0.092  1.0
  S  S13  1  0.710  0.319  0.592  1.0
  S  S14  1  0.210  0.681  0.908  1.0
  S  S15  1  0.290  0.681  0.408  1.0
  S  S16  1  0.937  0.823  0.422  1.0
  S  S17  1  0.563  0.823  0.922  1.0
  S  S18  1  0.063  0.177  0.578  1.0
  S  S19  1  0.437  0.177  0.078  1.0
  S  S20  1  0.570  0.212  0.335  1.0
  S  S21  1  0.930  0.212  0.835  1.0
  S  S22  1  0.430  0.788  0.665  1.0
  S  S23  1  0.070  0.788  0.165  1.0
  S  S24  1  0.171  0.218  0.267  1.0
  S  S25  1  0.329  0.218  0.767  1.0
  S  S26  1  0.829  0.782  0.733  1.0
  S  S27  1  0.671  0.782  0.233  1.0
[/CIF]
.