# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.94117000
_cell_length_b   3.96900000
_cell_length_c   5.01900000
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.10341000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   456.94158298
_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  0.05090000  0.00000000  0.91511000  1
  Fe  Fe1  1  0.94910000  0.00000000  0.08489000  1
  Fe  Fe2  1  0.55090000  0.50000000  0.91511000  1
  Fe  Fe3  1  0.44910000  0.50000000  0.08489000  1
  Fe  Fe4  1  0.84928000  0.00000000  0.26220000  1
  Fe  Fe5  1  0.15072000  0.00000000  0.73780000  1
  Fe  Fe6  1  0.34928000  0.50000000  0.26220000  1
  Fe  Fe7  1  0.65072000  0.50000000  0.73780000  1
  Fe  Fe8  1  0.60128000  0.00000000  0.57664000  1
  Fe  Fe9  1  0.39872000  0.00000000  0.42336000  1
  Fe  Fe10  1  0.10128000  0.50000000  0.57664000  1
  Fe  Fe11  1  0.89872000  0.50000000  0.42336000  1
  Fe  Fe12  1  0.39184000  0.00000000  0.91721000  1
  Fe  Fe13  1  0.60816000  0.00000000  0.08279000  1
  Fe  Fe14  1  0.89184000  0.50000000  0.91721000  1
  Fe  Fe15  1  0.10816000  0.50000000  0.08279000  1
  Fe  Fe16  1  0.50045000  0.00000000  0.24725000  1
  Fe  Fe17  1  0.49955000  0.00000000  0.75275000  1
  Fe  Fe18  1  0.00045000  0.50000000  0.24725000  1
  Fe  Fe19  1  0.99955000  0.50000000  0.75275000  1
  Fe  Fe20  1  0.04865000  0.00000000  0.41465000  1
  Fe  Fe21  1  0.95135000  0.00000000  0.58535000  1
  Fe  Fe22  1  0.54865000  0.50000000  0.41465000  1
  Fe  Fe23  1  0.45135000  0.50000000  0.58535000  1
  S  S24  1  0.85777000  0.00000000  0.70725000  1
  S  S25  1  0.14223000  0.00000000  0.29275000  1
  S  S26  1  0.35777000  0.50000000  0.70725000  1
  S  S27  1  0.64223000  0.50000000  0.29275000  1
  S  S28  1  0.30936000  0.00000000  0.18877000  1
  S  S29  1  0.69064000  0.00000000  0.81123000  1
  S  S30  1  0.80936000  0.50000000  0.18877000  1
  S  S31  1  0.19064000  0.50000000  0.81123000  1
