# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.97000000
_cell_length_b   3.05500000
_cell_length_c   6.24400000
_cell_angle_alpha   90.00000000
_cell_angle_beta   96.22400000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   397.65374451
_cell_formula_units_Z   8
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
  Fe  Fe0  1  0.00211000  0.00000000  0.93612000  1
  Fe  Fe1  1  0.50211000  0.50000000  0.93612000  1
  Fe  Fe2  1  0.59231000  0.00000000  0.86935000  1
  Fe  Fe3  1  0.09231000  0.50000000  0.86935000  1
  Fe  Fe4  1  0.87610000  0.00000000  0.72954000  1
  Fe  Fe5  1  0.37610000  0.50000000  0.72954000  1
  Fe  Fe6  1  0.93136000  0.00000000  0.31200000  1
  Fe  Fe7  1  0.43136000  0.50000000  0.31200000  1
  Fe  Fe8  1  0.05608000  0.00000000  0.56169000  1
  Fe  Fe9  1  0.55608000  0.50000000  0.56169000  1
  Fe  Fe10  1  0.71318000  0.00000000  0.14255000  1
  Fe  Fe11  1  0.21318000  0.50000000  0.14255000  1
  Fe  Fe12  1  0.52656000  0.00000000  0.25212000  1
  Fe  Fe13  1  0.02656000  0.50000000  0.25212000  1
  Fe  Fe14  1  0.46756000  0.00000000  0.62409000  1
  Fe  Fe15  1  0.96756000  0.50000000  0.62409000  1
  Fe  Fe16  1  0.64093000  0.00000000  0.49397000  1
  Fe  Fe17  1  0.14093000  0.50000000  0.49397000  1
  Fe  Fe18  1  0.32721000  0.00000000  0.09218000  1
  Fe  Fe19  1  0.82721000  0.50000000  0.09218000  1
  Fe  Fe20  1  0.18721000  0.00000000  0.80689000  1
  Fe  Fe21  1  0.68721000  0.50000000  0.80689000  1
  Fe  Fe22  1  0.11744000  0.00000000  0.17633000  1
  Fe  Fe23  1  0.61744000  0.50000000  0.17633000  1
  S  S24  1  0.77770000  0.00000000  0.86476000  1
  S  S25  1  0.27770000  0.50000000  0.86476000  1
  S  S26  1  0.21431000  0.00000000  0.42089000  1
  S  S27  1  0.71431000  0.50000000  0.42089000  1
  S  S28  1  0.42672000  0.00000000  0.99463000  1
  S  S29  1  0.92672000  0.50000000  0.99463000  1
  S  S30  1  0.35939000  0.00000000  0.45770000  1
  S  S31  1  0.85939000  0.50000000  0.45770000  1
