data_[Nb8Fe2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.6096]
_cell_length_b [3.3539]
_cell_length_c [5.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb4FeS8]
_chemical_formula_sum '[Nb8 Fe2 S16]'
_cell_volume [483.1401]
_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  4  0.1135  0.5000  0.6072  1.0
  Nb  Nb1  4  0.1168  0.0000  0.1222  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0507  0.0000  0.3791  1.0
  S  S4  4  0.0514  0.5000  0.8896  1.0
  S  S5  4  0.1780  0.5000  0.0081  1.0
  S  S6  4  0.1783  0.0000  0.5144  1.0
]