data_[Nb4S8Cl8]
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/m]
_cell_length_a [6.3229]
_cell_length_b [11.1931]
_cell_length_c [7.0341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(SCl)2]
_chemical_formula_sum '[Nb4 S8 Cl8]'
_cell_volume [464.3215]
_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  0.1291  0.0000  1
  S  S1  4  0.1523  0.0000  0.3104  1
  S  S2  4  0.1570  0.5000  0.8637  1
  Cl  Cl3  8  0.2216  0.2071  0.7798  1
]