data_Li6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08
_cell_length_b   8.08
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6FeS4
_chemical_formula_sum   'Li12 Fe2 S8'
_cell_volume   355.07
_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  0.85  0.07  0.17  1.0
  Li  Li1  1  0.04  0.56  0.43  1.0
  Li  Li2  1  0.5  0.22  0.43  1.0
  Li  Li3  1  0.23  0.07  0.17  1.0
  Li  Li4  1  0.58  0.22  0.43  1.0
  Li  Li5  1  0.0  0.13  0.31  1.0
  Li  Li6  1  0.04  0.86  0.17  1.0
  Li  Li7  1  0.46  0.77  0.57  1.0
  Li  Li8  1  0.81  0.93  0.31  1.0
  Li  Li9  1  0.54  0.77  0.57  1.0
  Li  Li10  1  0.0  0.44  0.57  1.0
  Li  Li11  1  0.19  0.93  0.31  1.0
  Fe  Fe12  1  0.04  0.33  0.73  1.0
  Fe  Fe13  1  0.0  0.66  0.59  1.0
  S  S14  1  0.16  0.25  0.98  1.0
  S  S15  1  0.04  0.33  0.75  1.0
  S  S16  1  0.92  0.25  0.98  1.0
  S  S17  1  0.04  0.5  0.98  1.0
  S  S18  1  0.0  0.49  0.84  1.0
  S  S19  1  0.12  0.75  0.84  1.0
  S  S20  1  0.0  0.66  0.89  1.0
  S  S21  1  0.88  0.75  0.84  1.0

data_Li6FeS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.29
_cell_length_b   8.08
_cell_length_c   8.08
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6FeS4
_chemical_formula_sum   'Li12 Fe2 S8'
_cell_volume   355.07
_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  0.17  0.04  0.86  1.0
  Li  Li1  1  0.17  0.23  0.07  1.0
  Li  Li2  1  0.17  0.85  0.07  1.0
  Li  Li3  1  0.31  0.0  0.13  1.0
  Li  Li4  1  0.31  0.19  0.93  1.0
  Li  Li5  1  0.31  0.81  0.93  1.0
  Li  Li6  1  0.43  0.04  0.56  1.0
  Li  Li7  1  0.43  0.5  0.22  1.0
  Li  Li8  1  0.43  0.58  0.22  1.0
  Li  Li9  1  0.57  0.0  0.44  1.0
  Li  Li10  1  0.57  0.46  0.77  1.0
  Li  Li11  1  0.57  0.54  0.77  1.0
  Fe  Fe12  1  0.59  0.0  0.66  1.0
  Fe  Fe13  1  0.73  0.04  0.33  1.0
  S  S14  1  0.75  0.04  0.33  1.0
  S  S15  1  0.84  0.0  0.49  1.0
  S  S16  1  0.84  0.12  0.75  1.0
  S  S17  1  0.84  0.88  0.75  1.0
  S  S18  1  0.89  0.0  0.66  1.0
  S  S19  1  0.98  0.04  0.5  1.0
  S  S20  1  0.98  0.16  0.25  1.0
  S  S21  1  0.98  0.92  0.25  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe S S S S S S S S