# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.05416000
_cell_length_b   3.93600000
_cell_length_c   11.25924000
_cell_angle_alpha   90.00000000
_cell_angle_beta   57.24538000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe24 S8'
_cell_volume   449.25687601
_cell_formula_units_Z   8
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  0.11321000  0.00000000  0.97707000  1
  Fe  Fe1  1  0.88679000  0.00000000  0.02293000  1
  Fe  Fe2  1  0.61321000  0.50000000  0.97707000  1
  Fe  Fe3  1  0.38679000  0.50000000  0.02293000  1
  Fe  Fe4  1  0.57835000  0.00000000  0.87030000  1
  Fe  Fe5  1  0.42165000  0.00000000  0.12970000  1
  Fe  Fe6  1  0.07835000  0.50000000  0.87030000  1
  Fe  Fe7  1  0.92165000  0.50000000  0.12970000  1
  Fe  Fe8  1  0.27020000  0.00000000  0.72350000  1
  Fe  Fe9  1  0.72980000  0.00000000  0.27650000  1
  Fe  Fe10  1  0.77020000  0.50000000  0.72350000  1
  Fe  Fe11  1  0.22980000  0.50000000  0.27650000  1
  Fe  Fe12  1  0.03979000  0.00000000  0.76226000  1
  Fe  Fe13  1  0.96021000  0.00000000  0.23774000  1
  Fe  Fe14  1  0.53979000  0.50000000  0.76226000  1
  Fe  Fe15  1  0.46021000  0.50000000  0.23774000  1
  Fe  Fe16  1  0.18777000  0.00000000  0.18056000  1
  Fe  Fe17  1  0.81223000  0.00000000  0.81944000  1
  Fe  Fe18  1  0.68777000  0.50000000  0.18056000  1
  Fe  Fe19  1  0.31223000  0.50000000  0.81944000  1
  Fe  Fe20  1  0.65474000  0.00000000  0.07204000  1
  Fe  Fe21  1  0.34526000  0.00000000  0.92796000  1
  Fe  Fe22  1  0.15474000  0.50000000  0.07204000  1
  Fe  Fe23  1  0.84526000  0.50000000  0.92796000  1
  S  S24  1  0.53054000  0.00000000  0.30980000  1
  S  S25  1  0.46946000  0.00000000  0.69020000  1
  S  S26  1  0.03054000  0.50000000  0.30980000  1
  S  S27  1  0.96946000  0.50000000  0.69020000  1
  S  S28  1  0.24159000  0.00000000  0.35764000  1
  S  S29  1  0.75841000  0.00000000  0.64236000  1
  S  S30  1  0.74159000  0.50000000  0.35764000  1
  S  S31  1  0.25841000  0.50000000  0.64236000  1
