# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28500000
_cell_length_b   3.04000000
_cell_length_c   10.59900000
_cell_angle_alpha   90.00000000
_cell_angle_beta   91.82200000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe12 S4'
_cell_volume   202.40635041
_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  0.93754000  0.25000000  0.79408000  1
  Fe  Fe1  1  0.06246000  0.75000000  0.20592000  1
  Fe  Fe2  1  0.75745000  0.25000000  0.14396000  1
  Fe  Fe3  1  0.24255000  0.75000000  0.85604000  1
  Fe  Fe4  1  0.94421000  0.25000000  0.39055000  1
  Fe  Fe5  1  0.05579000  0.75000000  0.60945000  1
  Fe  Fe6  1  0.54924000  0.25000000  0.91075000  1
  Fe  Fe7  1  0.45076000  0.75000000  0.08925000  1
  Fe  Fe8  1  0.15075000  0.25000000  0.03023000  1
  Fe  Fe9  1  0.84925000  0.75000000  0.96977000  1
  Fe  Fe10  1  0.36690000  0.25000000  0.27523000  1
  Fe  Fe11  1  0.63310000  0.75000000  0.72477000  1
  S  S12  1  0.78163000  0.25000000  0.58156000  1
  S  S13  1  0.21837000  0.75000000  0.41844000  1
  S  S14  1  0.31018000  0.25000000  0.70414000  1
  S  S15  1  0.68982000  0.75000000  0.29586000  1
