# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99000000
_cell_length_b   7.04400000
_cell_length_c   5.37200000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe12 S4'
_cell_volume   188.82343632
_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  0.23458000  0.55173000  0.90847000  1
  Fe  Fe1  1  0.76542000  0.44827000  0.09153000  1
  Fe  Fe2  1  0.26542000  0.44827000  0.40847000  1
  Fe  Fe3  1  0.73458000  0.55173000  0.59153000  1
  Fe  Fe4  1  0.76542000  0.05173000  0.09153000  1
  Fe  Fe5  1  0.23458000  0.94827000  0.90847000  1
  Fe  Fe6  1  0.73458000  0.94827000  0.59153000  1
  Fe  Fe7  1  0.26542000  0.05173000  0.40847000  1
  Fe  Fe8  1  0.97228000  0.25000000  0.70931000  1
  Fe  Fe9  1  0.02772000  0.75000000  0.29069000  1
  Fe  Fe10  1  0.52772000  0.75000000  0.20931000  1
  Fe  Fe11  1  0.47228000  0.25000000  0.79069000  1
  S  S12  1  0.16149000  0.25000000  0.08306000  1
  S  S13  1  0.83851000  0.75000000  0.91694000  1
  S  S14  1  0.33851000  0.75000000  0.58306000  1
  S  S15  1  0.66149000  0.25000000  0.41694000  1
