data_[Nb4S16Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4992]
_cell_length_b [11.8938]
_cell_length_c [6.3592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbS4Cl]
_chemical_formula_sum '[Nb4 S16 Cl4]'
_cell_volume [597.3704]
_cell_formula_units_Z [4]
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  0.0000  0.0001  0.2500  1.0
  S  S1  8  0.0435  0.1607  0.5216  1.0
  S  S2  8  0.2080  0.0948  0.1027  1.0
  Cl  Cl3  4  0.0000  0.4687  0.2500  1.0
]