The material described by Li6FeS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with six equivalent Li(1)S4 tetrahedra and edges with three equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(2), three equivalent Li(1), and one Fe(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.077
_cell_length_b   8.077
_cell_length_c   6.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   355.182
_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
  Li  Li0  1  0.152  0.848  0.526  1.0
  Li  Li1  1  0.079  0.540  0.887  1.0
  Li  Li2  1  0.460  0.921  0.887  1.0
  Li  Li3  1  0.152  0.305  0.526  1.0
  Li  Li4  1  0.460  0.540  0.887  1.0
  Li  Li5  1  0.305  0.152  0.026  1.0
  Li  Li6  1  0.695  0.848  0.526  1.0
  Li  Li7  1  0.540  0.460  0.387  1.0
  Li  Li8  1  0.848  0.695  0.026  1.0
  Li  Li9  1  0.540  0.079  0.387  1.0
  Li  Li10  1  0.921  0.460  0.387  1.0
  Li  Li11  1  0.848  0.152  0.026  1.0
  Fe  Fe12  1  0.333  0.667  0.253  1.0
  Fe  Fe13  1  0.667  0.333  0.753  1.0
  S  S14  1  0.178  0.822  0.133  1.0
  S  S15  1  0.333  0.667  0.619  1.0
  S  S16  1  0.178  0.357  0.133  1.0
  S  S17  1  0.643  0.822  0.133  1.0
  S  S18  1  0.357  0.178  0.633  1.0
  S  S19  1  0.822  0.643  0.633  1.0
  S  S20  1  0.667  0.333  0.119  1.0
  S  S21  1  0.822  0.178  0.633  1.0
[/CIF]
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The material described by Li6FeS4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with six equivalent Li(1)S4 tetrahedra and edges with three equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(2), three equivalent Li(1), and one Fe(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.077
_cell_length_b   8.077
_cell_length_c   6.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   355.182
_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
  Li  Li0  1  0.152  0.848  0.526  1.0
  Li  Li1  1  0.079  0.540  0.887  1.0
  Li  Li2  1  0.460  0.921  0.887  1.0
  Li  Li3  1  0.152  0.305  0.526  1.0
  Li  Li4  1  0.460  0.540  0.887  1.0
  Li  Li5  1  0.305  0.152  0.026  1.0
  Li  Li6  1  0.695  0.848  0.526  1.0
  Li  Li7  1  0.540  0.460  0.387  1.0
  Li  Li8  1  0.848  0.695  0.026  1.0
  Li  Li9  1  0.540  0.079  0.387  1.0
  Li  Li10  1  0.921  0.460  0.387  1.0
  Li  Li11  1  0.848  0.152  0.026  1.0
  Fe  Fe12  1  0.333  0.667  0.253  1.0
  Fe  Fe13  1  0.667  0.333  0.753  1.0
  S  S14  1  0.178  0.822  0.133  1.0
  S  S15  1  0.333  0.667  0.619  1.0
  S  S16  1  0.178  0.357  0.133  1.0
  S  S17  1  0.643  0.822  0.133  1.0
  S  S18  1  0.357  0.178  0.633  1.0
  S  S19  1  0.822  0.643  0.633  1.0
  S  S20  1  0.667  0.333  0.119  1.0
  S  S21  1  0.822  0.178  0.633  1.0
[/CIF]
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