The structure described by Na6FeS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted NaS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Na(1)S4 tetrahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one S(2) and four equivalent S(1) atoms. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form FeS4 tetrahedra that share corners with six equivalent Na(1)S4 tetrahedra and edges with three equivalent Na(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and one Fe(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Na6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.947
_cell_length_b   8.947
_cell_length_c   6.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   481.576
_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
  Na  Na0  1  0.147  0.853  0.539  1.0
  Na  Na1  1  0.294  0.147  0.039  1.0
  Na  Na2  1  0.853  0.706  0.039  1.0
  Na  Na3  1  0.147  0.294  0.539  1.0
  Na  Na4  1  0.706  0.853  0.539  1.0
  Na  Na5  1  0.853  0.147  0.039  1.0
  Na  Na6  1  0.532  0.468  0.369  1.0
  Na  Na7  1  0.063  0.532  0.869  1.0
  Na  Na8  1  0.468  0.937  0.869  1.0
  Na  Na9  1  0.532  0.063  0.369  1.0
  Na  Na10  1  0.937  0.468  0.369  1.0
  Na  Na11  1  0.468  0.532  0.869  1.0
  Fe  Fe12  1  0.667  0.333  0.753  1.0
  Fe  Fe13  1  0.333  0.667  0.253  1.0
  S  S14  1  0.811  0.189  0.646  1.0
  S  S15  1  0.622  0.811  0.146  1.0
  S  S16  1  0.333  0.667  0.592  1.0
  S  S17  1  0.667  0.333  0.092  1.0
  S  S18  1  0.189  0.811  0.146  1.0
  S  S19  1  0.378  0.189  0.646  1.0
  S  S20  1  0.811  0.622  0.646  1.0
  S  S21  1  0.189  0.378  0.146  1.0
[/CIF]
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The structure described by Na6FeS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted NaS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Na(1)S4 tetrahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one S(2) and four equivalent S(1) atoms. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form FeS4 tetrahedra that share corners with six equivalent Na(1)S4 tetrahedra and edges with three equivalent Na(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and one Fe(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Na6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.947
_cell_length_b   8.947
_cell_length_c   6.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   481.576
_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
  Na  Na0  1  0.147  0.853  0.539  1.0
  Na  Na1  1  0.294  0.147  0.039  1.0
  Na  Na2  1  0.853  0.706  0.039  1.0
  Na  Na3  1  0.147  0.294  0.539  1.0
  Na  Na4  1  0.706  0.853  0.539  1.0
  Na  Na5  1  0.853  0.147  0.039  1.0
  Na  Na6  1  0.532  0.468  0.369  1.0
  Na  Na7  1  0.063  0.532  0.869  1.0
  Na  Na8  1  0.468  0.937  0.869  1.0
  Na  Na9  1  0.532  0.063  0.369  1.0
  Na  Na10  1  0.937  0.468  0.369  1.0
  Na  Na11  1  0.468  0.532  0.869  1.0
  Fe  Fe12  1  0.667  0.333  0.753  1.0
  Fe  Fe13  1  0.333  0.667  0.253  1.0
  S  S14  1  0.811  0.189  0.646  1.0
  S  S15  1  0.622  0.811  0.146  1.0
  S  S16  1  0.333  0.667  0.592  1.0
  S  S17  1  0.667  0.333  0.092  1.0
  S  S18  1  0.189  0.811  0.146  1.0
  S  S19  1  0.378  0.189  0.646  1.0
  S  S20  1  0.811  0.622  0.646  1.0
  S  S21  1  0.189  0.378  0.146  1.0
[/CIF]
.