# generated using pymatgen
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16715543
_cell_length_b   5.16715543
_cell_length_c   4.25474658
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S
_chemical_formula_sum   'Fe6 S2'
_cell_volume   98.38012738
_cell_formula_units_Z   2
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  0.16177000  0.32353900  0.25000000  1
  Fe  Fe1  1  0.67646100  0.83823000  0.25000000  1
  Fe  Fe2  1  0.16177000  0.83823000  0.25000000  1
  Fe  Fe3  1  0.83823000  0.67646100  0.75000000  1
  Fe  Fe4  1  0.32353900  0.16177000  0.75000000  1
  Fe  Fe5  1  0.83823000  0.16177000  0.75000000  1
  S  S6  1  0.33333300  0.66666700  0.75000000  1
  S  S7  1  0.66666700  0.33333300  0.25000000  1
