# generated using pymatgen
data_Li6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96065500
_cell_length_b   7.96065500
_cell_length_c   5.84804900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6FeS4
_chemical_formula_sum   'Li12 Fe2 S8'
_cell_volume   370.60272514
_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  0.27341000  0.27341000  0.50000000  1
  Li  Li1  1  0.72659000  0.27341000  0.50000000  1
  Li  Li2  1  0.00000000  0.50000000  0.46026700  1
  Li  Li3  1  0.00000000  0.50000000  0.96026700  1
  Li  Li4  1  0.27341000  0.72659000  0.50000000  1
  Li  Li5  1  0.72659000  0.72659000  0.50000000  1
  Li  Li6  1  0.77341000  0.77341000  0.00000000  1
  Li  Li7  1  0.22659000  0.77341000  0.00000000  1
  Li  Li8  1  0.50000000  0.00000000  0.03973300  1
  Li  Li9  1  0.50000000  0.00000000  0.53973300  1
  Li  Li10  1  0.77341000  0.22659000  0.00000000  1
  Li  Li11  1  0.22659000  0.22659000  0.00000000  1
  Fe  Fe12  1  0.50000000  0.50000000  0.00000000  1
  Fe  Fe13  1  0.00000000  0.00000000  0.50000000  1
  S  S14  1  0.00000000  0.25394500  0.71586600  1
  S  S15  1  0.75394500  0.50000000  0.21586600  1
  S  S16  1  0.24605500  0.50000000  0.21586600  1
  S  S17  1  0.00000000  0.74605500  0.71586600  1
  S  S18  1  0.50000000  0.75394500  0.78413400  1
  S  S19  1  0.74605500  0.00000000  0.28413400  1
  S  S20  1  0.25394500  0.00000000  0.28413400  1
  S  S21  1  0.50000000  0.24605500  0.78413400  1
