data_[Nb3S6]
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 [P1]
_cell_length_a [3.3691]
_cell_length_b [3.3714]
_cell_length_c [25.3499]
_cell_angle_alpha [87.8660]
_cell_angle_beta [89.6602]
_cell_angle_gamma [60.1243]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbS2]
_chemical_formula_sum '[Nb3 S6]'
_cell_volume [249.4717]
_cell_formula_units_Z [3]
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  0.0192  0.6906  0.6667  1.0
  Nb  Nb1  1  0.0622  0.3094  0.3332  1.0
  Nb  Nb2  1  0.3942  0.1144  0.9999  1.0
  S  S3  1  0.3666  0.7072  0.2717  1.0
  S  S4  1  0.3855  0.0192  0.6052  1.0
  S  S5  1  0.7135  0.9993  0.3948  1.0
  S  S6  1  0.7165  0.4662  0.9388  1.0
  S  S7  1  0.7334  0.4309  0.0611  1.0
  S  S8  1  0.7387  0.3045  0.7284  1.0
]