# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89593931
_cell_length_b   5.89593931
_cell_length_c   11.42051452
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS
_chemical_formula_sum   'Fe12 S12'
_cell_volume   343.81301347
_cell_formula_units_Z   12
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  0.60577200  0.67828100  0.12102600  1
  Fe  Fe1  1  0.67828100  0.60577200  0.87897400  1
  Fe  Fe2  1  0.07250900  0.39422800  0.12102600  1
  Fe  Fe3  1  0.32171900  0.92749100  0.12102600  1
  Fe  Fe4  1  0.67828100  0.60577200  0.62102600  1
  Fe  Fe5  1  0.92749100  0.32171900  0.62102600  1
  Fe  Fe6  1  0.32171900  0.92749100  0.37897400  1
  Fe  Fe7  1  0.07250900  0.39422800  0.37897400  1
  Fe  Fe8  1  0.92749100  0.32171900  0.87897400  1
  Fe  Fe9  1  0.39422800  0.07250900  0.62102600  1
  Fe  Fe10  1  0.60577200  0.67828100  0.37897400  1
  Fe  Fe11  1  0.39422800  0.07250900  0.87897400  1
  S  S12  1  0.66249400  0.00171500  0.75000000  1
  S  S13  1  0.66666700  0.33333300  0.47462900  1
  S  S14  1  0.33333300  0.66666700  0.97462900  1
  S  S15  1  0.33922100  0.33750600  0.75000000  1
  S  S16  1  0.99828500  0.66077900  0.75000000  1
  S  S17  1  0.33750600  0.33922100  0.25000000  1
  S  S18  1  0.00000000  0.00000000  0.50000000  1
  S  S19  1  0.66666700  0.33333300  0.02537100  1
  S  S20  1  0.33333300  0.66666700  0.52537100  1
  S  S21  1  0.66077900  0.99828500  0.25000000  1
  S  S22  1  0.00000000  0.00000000  0.00000000  1
  S  S23  1  0.00171500  0.66249400  0.25000000  1
