# generated using pymatgen
data_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.83746500
_cell_length_b   6.38562200
_cell_length_c   8.03789894
_cell_angle_alpha   51.73006085
_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   477.01301412
_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  0.64051900  0.70753600  0.81870500  1
  Li  Li1  1  0.21123400  0.72408000  0.78113800  1
  Li  Li2  1  0.07386500  0.25082800  0.32413400  1
  Li  Li3  1  0.71123400  0.27592000  0.71886200  1
  Li  Li4  1  0.57386500  0.74917200  0.17586600  1
  Li  Li5  1  0.14051900  0.29246400  0.68129500  1
  Li  Li6  1  0.85948100  0.70753600  0.31870500  1
  Li  Li7  1  0.42613500  0.25082800  0.82413400  1
  Li  Li8  1  0.28876600  0.72408000  0.28113800  1
  Li  Li9  1  0.92613500  0.74917200  0.67586600  1
  Li  Li10  1  0.78876600  0.27592000  0.21886200  1
  Li  Li11  1  0.35948100  0.29246400  0.18129500  1
  Fe  Fe12  1  0.58199900  0.00158300  0.38423600  1
  Fe  Fe13  1  0.08199900  0.99841700  0.11576400  1
  Fe  Fe14  1  0.91800100  0.00158300  0.88423600  1
  Fe  Fe15  1  0.41800100  0.99841700  0.61576400  1
  S  S16  1  0.92665800  0.25319400  0.99374200  1
  S  S17  1  0.08372300  0.76720400  0.46163900  1
  S  S18  1  0.58372300  0.23279600  0.03836100  1
  S  S19  1  0.42665800  0.74680600  0.50625800  1
  S  S20  1  0.74017100  0.76404300  0.52736500  1
  S  S21  1  0.24017100  0.23595700  0.97263500  1
  S  S22  1  0.75982900  0.76404300  0.02736500  1
  S  S23  1  0.25982900  0.23595700  0.47263500  1
  S  S24  1  0.57334200  0.25319400  0.49374200  1
  S  S25  1  0.41627700  0.76720400  0.96163900  1
  S  S26  1  0.91627700  0.23279600  0.53836100  1
  S  S27  1  0.07334200  0.74680600  0.00625800  1
