# generated using pymatgen
data_Nb4FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64664002
_cell_length_b   6.64664002
_cell_length_c   11.67946430
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4FeS8
_chemical_formula_sum   'Nb8 Fe2 S16'
_cell_volume   446.84599679
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.25000000  1
  Nb  Nb1  1  0.00000000  0.00000000  0.75000000  1
  Nb  Nb2  1  0.49373700  0.98747500  0.75000000  1
  Nb  Nb3  1  0.01252500  0.50626300  0.75000000  1
  Nb  Nb4  1  0.49373700  0.50626300  0.75000000  1
  Nb  Nb5  1  0.50626300  0.01252500  0.25000000  1
  Nb  Nb6  1  0.98747500  0.49373700  0.25000000  1
  Nb  Nb7  1  0.50626300  0.49373700  0.25000000  1
  Fe  Fe8  1  0.00000000  0.00000000  0.50000000  1
  Fe  Fe9  1  0.00000000  0.00000000  0.00000000  1
  S  S10  1  0.33333300  0.66666700  0.88802500  1
  S  S11  1  0.66666700  0.33333300  0.11197500  1
  S  S12  1  0.66666700  0.33333300  0.38802500  1
  S  S13  1  0.33333300  0.66666700  0.61197500  1
  S  S14  1  0.83562400  0.67124800  0.88474200  1
  S  S15  1  0.32875200  0.16437600  0.88474200  1
  S  S16  1  0.83562400  0.16437600  0.88474200  1
  S  S17  1  0.16437600  0.32875200  0.11525800  1
  S  S18  1  0.67124800  0.83562400  0.11525800  1
  S  S19  1  0.16437600  0.83562400  0.11525800  1
  S  S20  1  0.16437600  0.32875200  0.38474200  1
  S  S21  1  0.67124800  0.83562400  0.38474200  1
  S  S22  1  0.16437600  0.83562400  0.38474200  1
  S  S23  1  0.83562400  0.67124800  0.61525800  1
  S  S24  1  0.32875200  0.16437600  0.61525800  1
  S  S25  1  0.83562400  0.16437600  0.61525800  1
