# generated using pymatgen
data_Nb3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82377134
_cell_length_b   5.82377134
_cell_length_c   12.14979494
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3FeS6
_chemical_formula_sum   'Nb6 Fe2 S12'
_cell_volume   356.86849513
_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  0.66666700  0.33333300  0.49831500  1
  Nb  Nb1  1  0.33333300  0.66666700  0.99831500  1
  Nb  Nb2  1  0.00000000  0.00000000  0.50000000  1
  Nb  Nb3  1  0.00000000  0.00000000  0.00000000  1
  Nb  Nb4  1  0.66666700  0.33333300  0.00168500  1
  Nb  Nb5  1  0.33333300  0.66666700  0.50168500  1
  Fe  Fe6  1  0.33333300  0.66666700  0.25000000  1
  Fe  Fe7  1  0.66666700  0.33333300  0.75000000  1
  S  S8  1  0.33240700  0.33280400  0.12951600  1
  S  S9  1  0.66719600  0.99960300  0.12951600  1
  S  S10  1  0.00039700  0.66759300  0.12951600  1
  S  S11  1  0.99960300  0.33240700  0.62951600  1
  S  S12  1  0.66759300  0.00039700  0.87048400  1
  S  S13  1  0.66759300  0.66719600  0.62951600  1
  S  S14  1  0.33280400  0.00039700  0.62951600  1
  S  S15  1  0.66719600  0.66759300  0.37048400  1
  S  S16  1  0.33240700  0.99960300  0.37048400  1
  S  S17  1  0.33280400  0.33240700  0.87048400  1
  S  S18  1  0.99960300  0.66719600  0.87048400  1
  S  S19  1  0.00039700  0.33280400  0.37048400  1
