# generated using pymatgen
data_Nb3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78613440
_cell_length_b   5.78613438
_cell_length_c   11.78133023
_cell_angle_alpha   89.99999725
_cell_angle_beta   90.00000834
_cell_angle_gamma   119.99983681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3FeS6
_chemical_formula_sum   'Nb6 Fe2 S12'
_cell_volume   341.58808051
_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  0.99999989  0.00000001  0.50006150  1.0
  Nb  Nb1  1  0.00000010  -0.00000020  -0.00005936  1.0
  Nb  Nb2  1  0.33333343  0.66666648  0.99445014  1.0
  Nb  Nb3  1  0.66666661  0.33333324  0.00543583  1.0
  Nb  Nb4  1  0.66666659  0.33333358  0.49456581  1.0
  Nb  Nb5  1  0.33333334  0.66666675  0.50554640  1.0
  Fe  Fe6  1  0.33333320  0.66666666  0.25002144  1.0
  Fe  Fe7  1  0.66666678  0.33333355  0.74997841  1.0
  S  S8  1  0.33097742  0.33894006  0.36631508  1.0
  S  S9  1  0.66105998  0.99203794  0.36631536  1.0
  S  S10  1  0.00796228  0.66902211  0.36631506  1.0
  S  S11  1  0.33894903  0.33098188  0.63379250  1.0
  S  S12  1  0.99203300  0.66105108  0.63379221  1.0
  S  S13  1  0.66901792  0.00796734  0.63379252  1.0
  S  S14  1  0.66901434  0.66104961  0.86617877  1.0
  S  S15  1  0.33895040  0.00796431  0.86617902  1.0
  S  S16  1  0.99203549  0.33098601  0.86617878  1.0
  S  S17  1  0.66105957  0.66901854  0.13371365  1.0
  S  S18  1  0.00795888  0.33894021  0.13371330  1.0
  S  S19  1  0.33098174  0.99204083  0.13371359  1.0