# generated using pymatgen
data_Fe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77690430
_cell_length_b   3.00335124
_cell_length_c   17.84476579
_cell_angle_alpha   90.00000000
_cell_angle_beta   96.88267306
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2S
_chemical_formula_sum   'Fe28 S14'
_cell_volume   520.20835479
_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  0.96489000  0.50000000  0.85146300  1
  Fe  Fe1  1  0.79315700  0.50000000  0.94508100  1
  Fe  Fe2  1  0.54207100  0.50000000  0.61889800  1
  Fe  Fe3  1  0.89480100  0.00000000  0.74319100  1
  Fe  Fe4  1  0.82073300  0.50000000  0.58821900  1
  Fe  Fe5  1  0.60908000  0.00000000  0.75065500  1
  Fe  Fe6  1  0.73519800  0.00000000  0.44667800  1
  Fe  Fe7  1  0.96961700  0.50000000  0.47805400  1
  Fe  Fe8  1  0.66856000  0.50000000  0.30542000  1
  Fe  Fe9  1  0.88013000  0.00000000  0.32920500  1
  Fe  Fe10  1  0.58780300  0.00000000  0.16110000  1
  Fe  Fe11  1  0.80458000  0.50000000  0.18801600  1
  Fe  Fe12  1  0.50476900  0.50000000  0.01252300  1
  Fe  Fe13  1  0.73549400  0.00000000  0.05903700  1
  Fe  Fe14  1  0.46489000  0.00000000  0.85146300  1
  Fe  Fe15  1  0.29315700  0.00000000  0.94508100  1
  Fe  Fe16  1  0.04207100  0.00000000  0.61889800  1
  Fe  Fe17  1  0.39480100  0.50000000  0.74319100  1
  Fe  Fe18  1  0.32073300  0.00000000  0.58821900  1
  Fe  Fe19  1  0.10908000  0.50000000  0.75065500  1
  Fe  Fe20  1  0.23519800  0.50000000  0.44667800  1
  Fe  Fe21  1  0.46961700  0.00000000  0.47805400  1
  Fe  Fe22  1  0.16856000  0.00000000  0.30542000  1
  Fe  Fe23  1  0.38013000  0.50000000  0.32920500  1
  Fe  Fe24  1  0.08780300  0.50000000  0.16110000  1
  Fe  Fe25  1  0.30458000  0.00000000  0.18801600  1
  Fe  Fe26  1  0.00476900  0.00000000  0.01252300  1
  Fe  Fe27  1  0.23549400  0.50000000  0.05903700  1
  S  S28  1  0.62676900  0.00000000  0.94364700  1
  S  S29  1  0.74402100  0.50000000  0.81512600  1
  S  S30  1  0.71999000  0.00000000  0.65174700  1
  S  S31  1  0.63255200  0.50000000  0.50925100  1
  S  S32  1  0.54592000  0.00000000  0.36598900  1
  S  S33  1  0.97663600  0.00000000  0.22115700  1
  S  S34  1  0.89799100  0.50000000  0.07506700  1
  S  S35  1  0.12676900  0.50000000  0.94364700  1
  S  S36  1  0.24402100  0.00000000  0.81512600  1
  S  S37  1  0.21999000  0.50000000  0.65174700  1
  S  S38  1  0.13255200  0.00000000  0.50925100  1
  S  S39  1  0.04592000  0.50000000  0.36598900  1
  S  S40  1  0.47663600  0.50000000  0.22115700  1
  S  S41  1  0.39799100  0.00000000  0.07506700  1
