# generated using pymatgen
data_Fe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74676172
_cell_length_b   3.05897853
_cell_length_c   19.52253186
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.24653517
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2S
_chemical_formula_sum   'Fe28 S14'
_cell_volume   522.34307848
_cell_formula_units_Z   14
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  0.96707200  0.50000000  0.15250200  1
  Fe  Fe1  1  0.80951800  0.50000000  0.03271200  1
  Fe  Fe2  1  0.52534200  0.50000000  0.36397600  1
  Fe  Fe3  1  0.89052400  0.00000000  0.24982900  1
  Fe  Fe4  1  0.79039100  0.50000000  0.43210100  1
  Fe  Fe5  1  0.60540400  0.00000000  0.26651700  1
  Fe  Fe6  1  0.72722100  0.00000000  0.53533900  1
  Fe  Fe7  1  0.93910000  0.50000000  0.54394600  1
  Fe  Fe8  1  0.66141700  0.50000000  0.71427500  1
  Fe  Fe9  1  0.86403300  0.00000000  0.64895900  1
  Fe  Fe10  1  0.60266300  0.00000000  0.81596700  1
  Fe  Fe11  1  0.81783900  0.50000000  0.82932000  1
  Fe  Fe12  1  0.52060100  0.50000000  0.99590300  1
  Fe  Fe13  1  0.73239400  0.00000000  0.93459700  1
  Fe  Fe14  1  0.46707200  0.00000000  0.15250200  1
  Fe  Fe15  1  0.30951800  0.00000000  0.03271200  1
  Fe  Fe16  1  0.02534200  0.00000000  0.36397600  1
  Fe  Fe17  1  0.39052400  0.50000000  0.24982900  1
  Fe  Fe18  1  0.29039100  0.00000000  0.43210100  1
  Fe  Fe19  1  0.10540400  0.50000000  0.26651700  1
  Fe  Fe20  1  0.22722100  0.50000000  0.53533900  1
  Fe  Fe21  1  0.43910000  0.00000000  0.54394600  1
  Fe  Fe22  1  0.16141700  0.00000000  0.71427500  1
  Fe  Fe23  1  0.36403300  0.50000000  0.64895900  1
  Fe  Fe24  1  0.10266300  0.50000000  0.81596700  1
  Fe  Fe25  1  0.31783900  0.00000000  0.82932000  1
  Fe  Fe26  1  0.02060100  0.00000000  0.99590300  1
  Fe  Fe27  1  0.23239400  0.50000000  0.93459700  1
  S  S28  1  0.62553000  0.00000000  0.06341400  1
  S  S29  1  0.72881900  0.50000000  0.19903400  1
  S  S30  1  0.76781000  0.00000000  0.35501300  1
  S  S31  1  0.56084100  0.50000000  0.47955300  1
  S  S32  1  0.59499000  0.00000000  0.63592500  1
  S  S33  1  0.91599500  0.00000000  0.76178500  1
  S  S34  1  0.96768800  0.50000000  0.91782600  1
  S  S35  1  0.12553000  0.50000000  0.06341400  1
  S  S36  1  0.22881900  0.00000000  0.19903400  1
  S  S37  1  0.26781000  0.50000000  0.35501300  1
  S  S38  1  0.06084100  0.00000000  0.47955300  1
  S  S39  1  0.09499000  0.50000000  0.63592500  1
  S  S40  1  0.41599500  0.50000000  0.76178500  1
  S  S41  1  0.46768800  0.00000000  0.91782600  1
