# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20089570
_cell_length_b   3.20089570
_cell_length_c   21.65856930
_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   'Fe3 S6'
_cell_volume   192.17789977
_cell_formula_units_Z   3
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  0.00000000  0.00000000  0.00000000  1
  Fe  Fe1  1  0.66666700  0.33333300  0.33333300  1
  Fe  Fe2  1  0.33333300  0.66666700  0.66666700  1
  S  S3  1  0.33333300  0.66666700  0.06164600  1
  S  S4  1  0.33333300  0.66666700  0.27168700  1
  S  S5  1  0.00000000  0.00000000  0.39497900  1
  S  S6  1  0.00000000  0.00000000  0.60502100  1
  S  S7  1  0.66666700  0.33333300  0.72831300  1
  S  S8  1  0.66666700  0.33333300  0.93835400  1
