# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39398683
_cell_length_b   5.39398683
_cell_length_c   5.39398683
_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   156.93855343
_cell_formula_units_Z   4
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  0.50000000  0.00000000  0.50000000  1
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1
  S  S4  1  0.61694600  0.88305400  0.11694600  1
  S  S5  1  0.61694600  0.61694600  0.61694600  1
  S  S6  1  0.88305400  0.11694600  0.61694600  1
  S  S7  1  0.38305400  0.38305400  0.38305400  1
  S  S8  1  0.11694600  0.61694600  0.88305400  1
  S  S9  1  0.88305400  0.38305400  0.11694600  1
  S  S10  1  0.38305400  0.11694600  0.88305400  1
  S  S11  1  0.11694600  0.88305400  0.38305400  1
