# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29707949
_cell_length_b   9.29707949
_cell_length_c   9.29707949
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe16 S32'
_cell_volume   803.59945322
_cell_formula_units_Z   16
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  0.37500000  0.87500000  0.62500000  1
  Fe  Fe1  1  0.87500000  0.12500000  0.87500000  1
  Fe  Fe2  1  0.12500000  0.37500000  0.37500000  1
  Fe  Fe3  1  0.12500000  0.62500000  0.62500000  1
  Fe  Fe4  1  0.37500000  0.37500000  0.12500000  1
  Fe  Fe5  1  0.87500000  0.62500000  0.37500000  1
  Fe  Fe6  1  0.12500000  0.87500000  0.87500000  1
  Fe  Fe7  1  0.12500000  0.12500000  0.12500000  1
  Fe  Fe8  1  0.87500000  0.87500000  0.12500000  1
  Fe  Fe9  1  0.37500000  0.12500000  0.37500000  1
  Fe  Fe10  1  0.62500000  0.37500000  0.87500000  1
  Fe  Fe11  1  0.62500000  0.62500000  0.12500000  1
  Fe  Fe12  1  0.87500000  0.37500000  0.62500000  1
  Fe  Fe13  1  0.37500000  0.62500000  0.87500000  1
  Fe  Fe14  1  0.62500000  0.87500000  0.37500000  1
  Fe  Fe15  1  0.62500000  0.12500000  0.62500000  1
  S  S16  1  0.37038500  0.37038500  0.37038500  1
  S  S17  1  0.87961500  0.62038500  0.62038500  1
  S  S18  1  0.12038500  0.62038500  0.37961500  1
  S  S19  1  0.12038500  0.37961500  0.62038500  1
  S  S20  1  0.87961500  0.87961500  0.87961500  1
  S  S21  1  0.37038500  0.62961500  0.62961500  1
  S  S22  1  0.12961500  0.87038500  0.62961500  1
  S  S23  1  0.12961500  0.62961500  0.87038500  1
  S  S24  1  0.37038500  0.87038500  0.87038500  1
  S  S25  1  0.87961500  0.12038500  0.12038500  1
  S  S26  1  0.12038500  0.12038500  0.87961500  1
  S  S27  1  0.12038500  0.87961500  0.12038500  1
  S  S28  1  0.87961500  0.37961500  0.37961500  1
  S  S29  1  0.37038500  0.12961500  0.12961500  1
  S  S30  1  0.12961500  0.37038500  0.12961500  1
  S  S31  1  0.12961500  0.12961500  0.37038500  1
  S  S32  1  0.87038500  0.37038500  0.87038500  1
  S  S33  1  0.37961500  0.62038500  0.12038500  1
  S  S34  1  0.62038500  0.62038500  0.87961500  1
  S  S35  1  0.62038500  0.37961500  0.12038500  1
  S  S36  1  0.37961500  0.87961500  0.37961500  1
  S  S37  1  0.87038500  0.62961500  0.12961500  1
  S  S38  1  0.62961500  0.87038500  0.12961500  1
  S  S39  1  0.62961500  0.62961500  0.37038500  1
  S  S40  1  0.87038500  0.87038500  0.37038500  1
  S  S41  1  0.37961500  0.12038500  0.62038500  1
  S  S42  1  0.62038500  0.12038500  0.37961500  1
  S  S43  1  0.62038500  0.87961500  0.62038500  1
  S  S44  1  0.37961500  0.37961500  0.87961500  1
  S  S45  1  0.87038500  0.12961500  0.62961500  1
  S  S46  1  0.62961500  0.37038500  0.62961500  1
  S  S47  1  0.62961500  0.12961500  0.87038500  1
