# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.25966000
_cell_length_b   3.04100000
_cell_length_c   8.59600000
_cell_angle_alpha   90.00000000
_cell_angle_beta   87.28149000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   424.55626963
_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  0.91366000  0.00000000  0.20231000  1
  Fe  Fe1  1  0.08634000  0.00000000  0.79769000  1
  Fe  Fe2  1  0.41366000  0.50000000  0.20231000  1
  Fe  Fe3  1  0.58634000  0.50000000  0.79769000  1
  Fe  Fe4  1  0.61496000  0.00000000  0.55618000  1
  Fe  Fe5  1  0.38504000  0.00000000  0.44382000  1
  Fe  Fe6  1  0.11496000  0.50000000  0.55618000  1
  Fe  Fe7  1  0.88504000  0.50000000  0.44382000  1
  Fe  Fe8  1  0.23229000  0.00000000  0.60787000  1
  Fe  Fe9  1  0.76771000  0.00000000  0.39213000  1
  Fe  Fe10  1  0.73229000  0.50000000  0.60787000  1
  Fe  Fe11  1  0.26771000  0.50000000  0.39213000  1
  Fe  Fe12  1  0.00000000  0.00000000  0.50000000  1
  Fe  Fe13  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe14  1  0.15471000  0.00000000  0.32665000  1
  Fe  Fe15  1  0.84529000  0.00000000  0.67335000  1
  Fe  Fe16  1  0.65471000  0.50000000  0.32665000  1
  Fe  Fe17  1  0.34529000  0.50000000  0.67335000  1
  Fe  Fe18  1  0.00000000  0.50000000  0.00000000  1
  Fe  Fe19  1  0.50000000  0.00000000  0.00000000  1
  Fe  Fe20  1  0.46631000  0.00000000  0.71951000  1
  Fe  Fe21  1  0.53369000  0.00000000  0.28049000  1
  Fe  Fe22  1  0.96631000  0.50000000  0.71951000  1
  Fe  Fe23  1  0.03369000  0.50000000  0.28049000  1
  S  S24  1  0.30059000  0.00000000  0.20691000  1
  S  S25  1  0.69941000  0.00000000  0.79309000  1
  S  S26  1  0.80059000  0.50000000  0.20691000  1
  S  S27  1  0.19941000  0.50000000  0.79309000  1
  S  S28  1  0.08774000  0.00000000  0.09415000  1
  S  S29  1  0.91226000  0.00000000  0.90585000  1
  S  S30  1  0.58774000  0.50000000  0.09415000  1
  S  S31  1  0.41226000  0.50000000  0.90585000  1
