The material described by NaBa2Cu3S5 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(4), and four equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(3), and four equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 8-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and four equivalent Cu(2) atoms. In the second S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ba(1), two equivalent Ba(2), and one S(1) atom. In the third S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), one Ba(1), one Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fourth S site, S(3) is bonded in a 8-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Ba2NaCu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.796
_cell_length_b   8.796
_cell_length_c   10.469
_cell_angle_alpha   81.914
_cell_angle_beta   81.914
_cell_angle_gamma   36.849
_symmetry_Int_Tables_number   1
_cell_volume   480.411
_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
  Ba  Ba0  1  0.764  0.764  0.698  1.0
  Ba  Ba1  1  0.236  0.236  0.302  1.0
  Ba  Ba2  1  0.458  0.458  0.710  1.0
  Ba  Ba3  1  0.542  0.542  0.290  1.0
  Na  Na4  1  0.106  0.106  0.764  1.0
  Na  Na5  1  0.894  0.894  0.236  1.0
  Cu  Cu6  1  0.763  0.237  0.000  1.0
  Cu  Cu7  1  0.237  0.763  0.000  1.0
  Cu  Cu8  1  0.925  0.413  0.010  1.0
  Cu  Cu9  1  0.413  0.925  0.010  1.0
  Cu  Cu10  1  0.075  0.587  0.990  1.0
  Cu  Cu11  1  0.587  0.075  0.990  1.0
  S  S12  1  0.433  0.815  0.530  1.0
  S  S13  1  0.815  0.433  0.530  1.0
  S  S14  1  0.567  0.185  0.470  1.0
  S  S15  1  0.185  0.567  0.470  1.0
  S  S16  1  0.598  0.598  0.880  1.0
  S  S17  1  0.402  0.402  0.120  1.0
  S  S18  1  0.070  0.070  0.148  1.0
  S  S19  1  0.930  0.930  0.852  1.0
  S  S20  1  0.261  0.261  0.854  1.0
  S  S21  1  0.739  0.739  0.146  1.0
[/CIF]
.
The material described by NaBa2Cu3S5 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(4), and four equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(3), and four equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 8-coordinate geometry to one Na(1), one Ba(2), two equivalent Ba(1), and four equivalent Cu(2) atoms. In the second S site, S(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ba(1), two equivalent Ba(2), and one S(1) atom. In the third S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), one Ba(1), one Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fourth S site, S(3) is bonded in a 8-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Ba2NaCu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.796
_cell_length_b   8.796
_cell_length_c   10.469
_cell_angle_alpha   81.914
_cell_angle_beta   81.914
_cell_angle_gamma   36.849
_symmetry_Int_Tables_number   1
_cell_volume   480.411
_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
  Ba  Ba0  1  0.764  0.764  0.698  1.0
  Ba  Ba1  1  0.236  0.236  0.302  1.0
  Ba  Ba2  1  0.458  0.458  0.710  1.0
  Ba  Ba3  1  0.542  0.542  0.290  1.0
  Na  Na4  1  0.106  0.106  0.764  1.0
  Na  Na5  1  0.894  0.894  0.236  1.0
  Cu  Cu6  1  0.763  0.237  0.000  1.0
  Cu  Cu7  1  0.237  0.763  0.000  1.0
  Cu  Cu8  1  0.925  0.413  0.010  1.0
  Cu  Cu9  1  0.413  0.925  0.010  1.0
  Cu  Cu10  1  0.075  0.587  0.990  1.0
  Cu  Cu11  1  0.587  0.075  0.990  1.0
  S  S12  1  0.433  0.815  0.530  1.0
  S  S13  1  0.815  0.433  0.530  1.0
  S  S14  1  0.567  0.185  0.470  1.0
  S  S15  1  0.185  0.567  0.470  1.0
  S  S16  1  0.598  0.598  0.880  1.0
  S  S17  1  0.402  0.402  0.120  1.0
  S  S18  1  0.070  0.070  0.148  1.0
  S  S19  1  0.930  0.930  0.852  1.0
  S  S20  1  0.261  0.261  0.854  1.0
  S  S21  1  0.739  0.739  0.146  1.0
[/CIF]
.