The structure described by KBaNbS4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), and four equivalent S(2) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(1), and four equivalent S(2) atoms. Nb(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two 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 one K(1), three equivalent Ba(1), and one Nb(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one Nb(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_KBaNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.075
_cell_length_b   9.334
_cell_length_c   12.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   843.219
_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
  K  K0  1  0.250  0.636  0.575  1.0
  K  K1  1  0.750  0.364  0.425  1.0
  K  K2  1  0.250  0.136  0.925  1.0
  K  K3  1  0.750  0.864  0.075  1.0
  Ba  Ba4  1  0.750  0.021  0.676  1.0
  Ba  Ba5  1  0.750  0.521  0.824  1.0
  Ba  Ba6  1  0.250  0.479  0.176  1.0
  Ba  Ba7  1  0.250  0.979  0.324  1.0
  Nb  Nb8  1  0.250  0.729  0.923  1.0
  Nb  Nb9  1  0.750  0.771  0.423  1.0
  Nb  Nb10  1  0.750  0.271  0.077  1.0
  Nb  Nb11  1  0.250  0.229  0.577  1.0
  S  S12  1  0.250  0.984  0.583  1.0
  S  S13  1  0.750  0.016  0.417  1.0
  S  S14  1  0.250  0.484  0.917  1.0
  S  S15  1  0.750  0.516  0.083  1.0
  S  S16  1  0.490  0.681  0.341  1.0
  S  S17  1  0.990  0.319  0.659  1.0
  S  S18  1  0.010  0.181  0.159  1.0
  S  S19  1  0.510  0.819  0.841  1.0
  S  S20  1  0.510  0.319  0.659  1.0
  S  S21  1  0.010  0.681  0.341  1.0
  S  S22  1  0.990  0.819  0.841  1.0
  S  S23  1  0.490  0.181  0.159  1.0
  S  S24  1  0.750  0.194  0.906  1.0
  S  S25  1  0.250  0.806  0.094  1.0
  S  S26  1  0.750  0.694  0.594  1.0
  S  S27  1  0.250  0.306  0.406  1.0
[/CIF]
.
The structure described by KBaNbS4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), and four equivalent S(2) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(1), and four equivalent S(2) atoms. Nb(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two 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 one K(1), three equivalent Ba(1), and one Nb(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one Nb(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_KBaNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.075
_cell_length_b   9.334
_cell_length_c   12.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   843.219
_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
  K  K0  1  0.250  0.636  0.575  1.0
  K  K1  1  0.750  0.364  0.425  1.0
  K  K2  1  0.250  0.136  0.925  1.0
  K  K3  1  0.750  0.864  0.075  1.0
  Ba  Ba4  1  0.750  0.021  0.676  1.0
  Ba  Ba5  1  0.750  0.521  0.824  1.0
  Ba  Ba6  1  0.250  0.479  0.176  1.0
  Ba  Ba7  1  0.250  0.979  0.324  1.0
  Nb  Nb8  1  0.250  0.729  0.923  1.0
  Nb  Nb9  1  0.750  0.771  0.423  1.0
  Nb  Nb10  1  0.750  0.271  0.077  1.0
  Nb  Nb11  1  0.250  0.229  0.577  1.0
  S  S12  1  0.250  0.984  0.583  1.0
  S  S13  1  0.750  0.016  0.417  1.0
  S  S14  1  0.250  0.484  0.917  1.0
  S  S15  1  0.750  0.516  0.083  1.0
  S  S16  1  0.490  0.681  0.341  1.0
  S  S17  1  0.990  0.319  0.659  1.0
  S  S18  1  0.010  0.181  0.159  1.0
  S  S19  1  0.510  0.819  0.841  1.0
  S  S20  1  0.510  0.319  0.659  1.0
  S  S21  1  0.010  0.681  0.341  1.0
  S  S22  1  0.990  0.819  0.841  1.0
  S  S23  1  0.490  0.181  0.159  1.0
  S  S24  1  0.750  0.194  0.906  1.0
  S  S25  1  0.250  0.806  0.094  1.0
  S  S26  1  0.750  0.694  0.594  1.0
  S  S27  1  0.250  0.306  0.406  1.0
[/CIF]
.