# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.12188000
_cell_length_b   3.96600000
_cell_length_c   5.03400000
_cell_angle_alpha   90.00000000
_cell_angle_beta   100.43674000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   453.98738317
_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  0.00000000  0.00000000  0.00000000  1
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1
  Fe  Fe2  1  0.54888000  0.00000000  0.21030000  1
  Fe  Fe3  1  0.45112000  0.00000000  0.78970000  1
  Fe  Fe4  1  0.04888000  0.50000000  0.21030000  1
  Fe  Fe5  1  0.95112000  0.50000000  0.78970000  1
  Fe  Fe6  1  0.10887000  0.00000000  0.93377000  1
  Fe  Fe7  1  0.89113000  0.00000000  0.06623000  1
  Fe  Fe8  1  0.60887000  0.50000000  0.93377000  1
  Fe  Fe9  1  0.39113000  0.50000000  0.06623000  1
  Fe  Fe10  1  0.89784000  0.00000000  0.58009000  1
  Fe  Fe11  1  0.10216000  0.00000000  0.41991000  1
  Fe  Fe12  1  0.39784000  0.50000000  0.58009000  1
  Fe  Fe13  1  0.60216000  0.50000000  0.41991000  1
  Fe  Fe14  1  0.55146000  0.00000000  0.71012000  1
  Fe  Fe15  1  0.44854000  0.00000000  0.28988000  1
  Fe  Fe16  1  0.05146000  0.50000000  0.71012000  1
  Fe  Fe17  1  0.94854000  0.50000000  0.28988000  1
  Fe  Fe18  1  -0.00000000  0.00000000  0.50000000  1
  Fe  Fe19  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe20  1  0.34816000  0.00000000  0.37491000  1
  Fe  Fe21  1  0.65184000  0.00000000  0.62509000  1
  Fe  Fe22  1  0.84816000  0.50000000  0.37491000  1
  Fe  Fe23  1  0.15184000  0.50000000  0.62509000  1
  S  S24  1  0.35761000  0.00000000  0.82608000  1
  S  S25  1  0.64239000  0.00000000  0.17392000  1
  S  S26  1  0.85761000  0.50000000  0.82608000  1
  S  S27  1  0.14239000  0.50000000  0.17392000  1
  S  S28  1  0.80781000  0.00000000  0.26384000  1
  S  S29  1  0.19219000  0.00000000  0.73616000  1
  S  S30  1  0.30781000  0.50000000  0.26384000  1
  S  S31  1  0.69219000  0.50000000  0.73616000  1
