# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39682380
_cell_length_b   5.39682380
_cell_length_c   5.39682380
_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   'Fe4 S8'
_cell_volume   157.18630942
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  Fe4+  4.0
  S2-  -2.0
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
  Fe4+  Fe0  1  0.00000000  0.50000000  0.50000000  1
  Fe4+  Fe1  1  0.50000000  0.50000000  0.00000000  1
  Fe4+  Fe2  1  0.50000000  0.00000000  0.50000000  1
  Fe4+  Fe3  1  0.00000000  0.00000000  0.00000000  1
  S2-  S4  1  0.38538014  0.11461986  0.88538014  1
  S2-  S5  1  0.11461986  0.88538014  0.38538014  1
  S2-  S6  1  0.88538014  0.38538014  0.11461986  1
  S2-  S7  1  0.61461986  0.61461986  0.61461986  1
  S2-  S8  1  0.38538014  0.38538014  0.38538014  1
  S2-  S9  1  0.11461986  0.61461986  0.88538014  1
  S2-  S10  1  0.88538014  0.11461986  0.61461986  1
  S2-  S11  1  0.61461986  0.88538014  0.11461986  1