data_[Nb8S11]
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 [P6mm]
_cell_length_a [10.0373]
_cell_length_b [10.0373]
_cell_length_c [19.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Nb8S11]
_chemical_formula_sum '[Nb8 S11]'
_cell_volume [1667.5128]
_cell_formula_units_Z [1]
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  0.2380  0.4759  0.4652  1
  Nb  Nb1  2  0.3333  0.6667  0.5749  1
  S  S2  6  0.1959  0.8041  0.5829  1
  S  S3  3  0.0000  0.5000  0.4419  1
  S  S4  2  0.3333  0.6667  0.3678  1
]