# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31300000
_cell_length_b   3.04500000
_cell_length_c   8.87700000
_cell_angle_alpha   90.00000000
_cell_angle_beta   66.09700000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe12 S4'
_cell_volume   205.43198742
_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  0.18110000  0.00000000  0.87587000  1
  Fe  Fe1  1  0.81890000  0.00000000  0.12413000  1
  Fe  Fe2  1  0.29089000  0.50000000  0.61365000  1
  Fe  Fe3  1  0.70911000  0.50000000  0.38635000  1
  Fe  Fe4  1  0.51241000  0.00000000  0.63858000  1
  Fe  Fe5  1  0.48759000  0.00000000  0.36142000  1
  Fe  Fe6  1  0.92709000  0.50000000  0.88683000  1
  Fe  Fe7  1  0.07291000  0.50000000  0.11317000  1
  Fe  Fe8  1  0.68273000  0.00000000  0.86929000  1
  Fe  Fe9  1  0.31727000  0.00000000  0.13071000  1
  Fe  Fe10  1  0.41676000  0.50000000  0.88881000  1
  Fe  Fe11  1  0.58324000  0.50000000  0.11119000  1
  S  S12  1  0.70185000  0.50000000  0.66338000  1
  S  S13  1  0.29815000  0.50000000  0.33662000  1
  S  S14  1  0.04892000  0.00000000  0.68357000  1
  S  S15  1  0.95108000  0.00000000  0.31643000  1
