# generated using pymatgen
data_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29988900
_cell_length_b   6.57553200
_cell_length_c   12.95271349
_cell_angle_alpha   62.08523763
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeS3
_chemical_formula_sum   'Li12 Fe4 S12'
_cell_volume   474.13541454
_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  0.49896900  0.96012400  0.38629900  1.0
  Li  Li1  1  0.00456000  0.90423000  0.39362400  1.0
  Li  Li2  1  0.50466400  0.46963700  0.78751300  1.0
  Li  Li3  1  0.00466400  0.53036300  0.71248700  1.0
  Li  Li4  1  0.50456000  0.09577000  0.10637600  1.0
  Li  Li5  1  0.99896900  0.03987600  0.11370100  1.0
  Li  Li6  1  0.00103100  0.96012400  0.88629900  1.0
  Li  Li7  1  0.49544000  0.90423000  0.89362400  1.0
  Li  Li8  1  0.99533600  0.46963700  0.28751300  1.0
  Li  Li9  1  0.49533600  0.53036300  0.21248700  1.0
  Li  Li10  1  0.99544000  0.09577000  0.60637600  1.0
  Li  Li11  1  0.50103100  0.03987600  0.61370100  1.0
  Fe  Fe12  1  0.86500900  0.49602800  0.92547800  1.0
  Fe  Fe13  1  0.36500900  0.50397200  0.57452200  1.0
  Fe  Fe14  1  0.63499100  0.49602800  0.42547800  1.0
  Fe  Fe15  1  0.13499100  0.50397200  0.07452200  1.0
  S  S16  1  0.24723700  0.18973000  0.23039400  1.0
  S  S17  1  0.21782500  0.49488900  0.90981000  1.0
  S  S18  1  0.24084300  0.82556400  0.56591000  1.0
  S  S19  1  0.74084300  0.17443600  0.93409000  1.0
  S  S20  1  0.74723700  0.81027000  0.26960600  1.0
  S  S21  1  0.71782500  0.50511100  0.59019000  1.0
  S  S22  1  0.28217500  0.49488900  0.40981000  1.0
  S  S23  1  0.25276300  0.18973000  0.73039400  1.0
  S  S24  1  0.25915700  0.82556400  0.06591000  1.0
  S  S25  1  0.75915700  0.17443600  0.43409000  1.0
  S  S26  1  0.78217500  0.50511100  0.09019000  1.0
  S  S27  1  0.75276300  0.81027000  0.76960600  1.0