# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51402672
_cell_length_b   6.51402672
_cell_length_c   16.52709355
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe12 S24'
_cell_volume   607.33203350
_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  0.33333300  0.66666700  0.66666700  1
  Fe  Fe1  1  0.00000000  0.50000000  0.50000000  1
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1
  Fe  Fe4  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe5  1  0.66666700  0.83333300  0.83333300  1
  Fe  Fe6  1  0.16666700  0.83333300  0.83333300  1
  Fe  Fe7  1  0.16666700  0.33333300  0.83333300  1
  Fe  Fe8  1  0.66666700  0.33333300  0.33333300  1
  Fe  Fe9  1  0.33333300  0.16666700  0.16666700  1
  Fe  Fe10  1  0.83333300  0.16666700  0.16666700  1
  Fe  Fe11  1  0.83333300  0.66666700  0.16666700  1
  S  S12  1  0.82511200  0.65022300  0.41884100  1
  S  S13  1  0.82511200  0.17488800  0.41884100  1
  S  S14  1  0.66666700  0.33333300  0.57707900  1
  S  S15  1  0.34977700  0.17488800  0.41884100  1
  S  S16  1  0.65022300  0.82511200  0.58115900  1
  S  S17  1  0.33333300  0.66666700  0.42292100  1
  S  S18  1  0.17488800  0.82511200  0.58115900  1
  S  S19  1  0.17488800  0.34977700  0.58115900  1
  S  S20  1  0.49177800  0.98355600  0.75217500  1
  S  S21  1  0.49177800  0.50822200  0.75217500  1
  S  S22  1  0.33333300  0.66666700  0.91041200  1
  S  S23  1  0.01644400  0.50822200  0.75217500  1
  S  S24  1  0.31689000  0.15844500  0.91449200  1
  S  S25  1  0.00000000  0.00000000  0.75625500  1
  S  S26  1  0.84155500  0.15844500  0.91449200  1
  S  S27  1  0.84155500  0.68311000  0.91449200  1
  S  S28  1  0.15844500  0.31689000  0.08550800  1
  S  S29  1  0.15844500  0.84155500  0.08550800  1
  S  S30  1  0.00000000  0.00000000  0.24374500  1
  S  S31  1  0.68311000  0.84155500  0.08550800  1
  S  S32  1  0.98355600  0.49177800  0.24782500  1
  S  S33  1  0.66666700  0.33333300  0.08958800  1
  S  S34  1  0.50822200  0.49177800  0.24782500  1
  S  S35  1  0.50822200  0.01644400  0.24782500  1
