data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.38
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   92.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeS2
_chemical_formula_sum   'Li8 Fe4 S8'
_cell_volume   347.45
_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
  Li  Li0  1  0.48  0.27  0.91  1.0
  Li  Li1  1  0.68  0.92  0.85  1.0
  Li  Li2  1  0.82  0.06  0.64  1.0
  Li  Li3  1  0.02  0.13  0.59  1.0
  Li  Li4  1  0.29  0.26  0.52  1.0
  Li  Li5  1  0.49  0.32  0.47  1.0
  Li  Li6  1  0.63  0.46  0.26  1.0
  Li  Li7  1  0.83  0.11  0.2  1.0
  Fe  Fe8  1  0.95  0.95  0.05  1.0
  Fe  Fe9  1  0.15  0.63  0.99  1.0
  Fe  Fe10  1  0.16  0.75  0.12  1.0
  Fe  Fe11  1  0.36  0.44  0.06  1.0
  S  S12  1  0.21  0.68  0.95  1.0
  S  S13  1  0.41  0.89  0.9  1.0
  S  S14  1  0.7  0.66  0.1  1.0
  S  S15  1  0.9  0.53  0.04  1.0
  S  S16  1  0.42  0.86  0.07  1.0
  S  S17  1  0.62  0.72  0.01  1.0
  S  S18  1  0.9  0.49  0.21  1.0
  S  S19  1  0.1  0.7  0.16  1.0

data_Li2FeS2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.38
_cell_length_b   6.71
_cell_length_c   8.12
_cell_angle_alpha   92.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li2FeS2
_chemical_formula_sum   'Li8 Fe4 S8'
_cell_volume   347.45
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.03  0.3  1.0
  Li  Li1  2  0.37  0.17  0.09  1.0
  Li  Li2  2  0.42  0.18  0.65  1.0
  Li  Li3  2  0.44  0.37  0.03  1.0
  Fe  Fe4  2  0.06  0.51  0.56  1.0
  Fe  Fe5  2  0.25  0.29  0.49  1.0
  S  S6  2  0.01  0.45  0.6  1.0
  S  S7  2  0.03  0.96  0.46  1.0
  S  S8  2  0.16  0.76  0.51  1.0
  S  S9  2  0.2  0.75  0.34  1.0

Li Li Li Li Li Li Li Li Fe Fe Fe Fe S S S S S S S S
Li2FeS2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(2) atom. The Li(1)-Fe(1) bond length is 1.83 Å. The Li(1)-S(2) bond length is 2.47 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), one S(2), and one S(3) atom. The Li(2)-Li(3) bond length is 2.20 Å. The Li(2)-Fe(1) bond length is 2.34 Å. The Li(2)-S(2) bond length is 1.89 Å. The Li(2)-S(3) bond length is 1.89 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one Li(4) atom. The Li(3)-Li(3) bond length is 3.05 Å. The Li(3)-Li(4) bond length is 1.49 Å. In the fourth Li site, Li(4) is bonded in a linear geometry to one Li(3) and one Li(4) atom. The Li(4)-Li(4) bond length is 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one Li(1) and one Li(2) atom. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one S(1) and one S(4) atom. The Fe(2)-S(1) bond length is 0.63 Å. The Fe(2)-S(4) bond length is 1.86 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(4) atom. The S(2)-S(4) bond length is 1.39 Å. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Li(2), one S(3), and one S(4) atom. The S(3)-S(3) bond length is 0.91 Å. The S(3)-S(4) bond length is 1.68 Å. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Fe(2), one S(2), and one S(3) atom.