data_[Nb6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.7103]
_cell_length_b [9.7103]
_cell_length_c [3.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nb3S4]
_chemical_formula_sum '[Nb6 S8]'
_cell_volume [276.7449]
_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  6  0.1133  0.4857  0.2500  1.0
  S  S1  6  0.0577  0.7113  0.2500  1.0
  S  S2  2  0.3333  0.6667  0.7500  1.0
]