# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.37000000
_cell_length_b   3.00100000
_cell_length_c   6.44000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   93.49800000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   450.81743011
_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  0.99204000  0.00000000  0.00098000  1
  Fe  Fe1  1  0.49204000  0.50000000  0.00098000  1
  Fe  Fe2  1  0.36252000  0.00000000  0.46716000  1
  Fe  Fe3  1  0.86252000  0.50000000  0.46716000  1
  Fe  Fe4  1  0.31344000  0.00000000  0.06660000  1
  Fe  Fe5  1  0.81344000  0.50000000  0.06660000  1
  Fe  Fe6  1  0.89204000  0.00000000  0.17785000  1
  Fe  Fe7  1  0.39204000  0.50000000  0.17785000  1
  Fe  Fe8  1  0.05532000  0.00000000  0.41791000  1
  Fe  Fe9  1  0.55532000  0.50000000  0.41791000  1
  Fe  Fe10  1  0.94160000  0.00000000  0.58701000  1
  Fe  Fe11  1  0.44160000  0.50000000  0.58701000  1
  Fe  Fe12  1  0.47082000  0.00000000  0.29957000  1
  Fe  Fe13  1  0.97082000  0.50000000  0.29957000  1
  Fe  Fe14  1  0.41201000  0.00000000  0.87546000  1
  Fe  Fe15  1  0.91201000  0.50000000  0.87546000  1
  Fe  Fe16  1  0.51937000  0.00000000  0.70463000  1
  Fe  Fe17  1  0.01937000  0.50000000  0.70463000  1
  Fe  Fe18  1  0.57183000  0.00000000  0.09349000  1
  Fe  Fe19  1  0.07183000  0.50000000  0.09349000  1
  Fe  Fe20  1  0.82819000  0.00000000  0.76214000  1
  Fe  Fe21  1  0.32819000  0.50000000  0.76214000  1
  Fe  Fe22  1  0.78236000  0.00000000  0.33977000  1
  Fe  Fe23  1  0.28236000  0.50000000  0.33977000  1
  S  S24  1  0.62552000  0.00000000  0.37902000  1
  S  S25  1  0.12552000  0.50000000  0.37902000  1
  S  S26  1  0.74519000  0.00000000  0.01156000  1
  S  S27  1  0.24519000  0.50000000  0.01156000  1
  S  S28  1  0.08487000  0.00000000  0.84025000  1
  S  S29  1  0.58487000  0.50000000  0.84025000  1
  S  S30  1  0.26513000  0.00000000  0.57964000  1
  S  S31  1  0.76513000  0.50000000  0.57964000  1
