# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17000000
_cell_length_b   5.71300000
_cell_length_c   8.54300000
_cell_angle_alpha   90.00000000
_cell_angle_beta   99.79900000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe12 S4'
_cell_volume   200.55247855
_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  0.20979000  0.00703000  0.87536000  1
  Fe  Fe1  1  0.79021000  0.00703000  0.12464000  1
  Fe  Fe2  1  0.71086000  0.25759000  0.88651000  1
  Fe  Fe3  1  0.28914000  0.25759000  0.11349000  1
  Fe  Fe4  1  0.78748000  0.50262000  0.11689000  1
  Fe  Fe5  1  0.21252000  0.50262000  0.88311000  1
  Fe  Fe6  1  0.79456000  0.53298000  0.61722000  1
  Fe  Fe7  1  0.20544000  0.53298000  0.38278000  1
  Fe  Fe8  1  0.70423000  0.26103000  0.38432000  1
  Fe  Fe9  1  0.29577000  0.26103000  0.61568000  1
  Fe  Fe10  1  0.28681000  0.75496000  0.11607000  1
  Fe  Fe11  1  0.71319000  0.75496000  0.88393000  1
  S  S12  1  0.68682000  0.68519000  0.33945000  1
  S  S13  1  0.31318000  0.68519000  0.66055000  1
  S  S14  1  0.81266000  0.11395000  0.65499000  1
  S  S15  1  0.18734000  0.11395000  0.34501000  1
