# generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41914259
_cell_length_b   5.67364274
_cell_length_c   5.75574021
_cell_angle_alpha   90.00000000
_cell_angle_beta   92.17737638
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe4 S8'
_cell_volume   209.47225903
_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  0.01035600  0.24931300  0.60772900  1
  Fe  Fe1  1  0.51035600  0.75068700  0.60772900  1
  Fe  Fe2  1  0.48964400  0.24931300  0.39227100  1
  Fe  Fe3  1  0.98964400  0.75068700  0.39227100  1
  S  S4  1  0.35308400  0.88704300  0.27283700  1
  S  S5  1  0.87926900  0.61078800  0.72819800  1
  S  S6  1  0.85308400  0.11295700  0.27283700  1
  S  S7  1  0.37926900  0.38921200  0.72819800  1
  S  S8  1  0.64691600  0.11295700  0.72716300  1
  S  S9  1  0.14691600  0.88704300  0.72716300  1
  S  S10  1  0.62073100  0.61078800  0.27180200  1
  S  S11  1  0.12073100  0.38921200  0.27180200  1
