# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53666202
_cell_length_b   5.66996951
_cell_length_c   7.96967973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.97385505
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS
_chemical_formula_sum   'Fe12 S12'
_cell_volume   295.33497865
_cell_formula_units_Z   12
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  0.45607200  0.22757000  0.42288500  1
  Fe  Fe1  1  0.54392800  0.72757000  0.07711500  1
  Fe  Fe2  1  0.17523600  0.79089300  0.21015100  1
  Fe  Fe3  1  0.54392800  0.77243000  0.57711500  1
  Fe  Fe4  1  0.82476400  0.29089300  0.28984900  1
  Fe  Fe5  1  0.82476400  0.20910700  0.78984900  1
  Fe  Fe6  1  0.08902900  0.29573200  0.56188600  1
  Fe  Fe7  1  0.91097100  0.70426800  0.43811400  1
  Fe  Fe8  1  0.45607200  0.27243000  0.92288500  1
  Fe  Fe9  1  0.08902900  0.20426800  0.06188600  1
  Fe  Fe10  1  0.17523600  0.70910700  0.71015100  1
  Fe  Fe11  1  0.91097100  0.79573200  0.93811400  1
  S  S12  1  0.24614700  0.91124300  0.47491400  1
  S  S13  1  0.59347000  0.92710700  0.83873400  1
  S  S14  1  0.13062500  0.43124200  0.30921700  1
  S  S15  1  0.75385300  0.41124300  0.02508600  1
  S  S16  1  0.59347000  0.57289300  0.33873400  1
  S  S17  1  0.24614700  0.58875700  0.97491400  1
  S  S18  1  0.13062500  0.06875800  0.80921700  1
  S  S19  1  0.40653000  0.42710700  0.66126600  1
  S  S20  1  0.86937500  0.56875800  0.69078300  1
  S  S21  1  0.86937500  0.93124200  0.19078300  1
  S  S22  1  0.40653000  0.07289300  0.16126600  1
  S  S23  1  0.75385300  0.08875700  0.52508600  1
