data_[Nb1S1Cl3]
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 [P1]
_cell_length_a [6.0195]
_cell_length_b [6.5492]
_cell_length_c [18.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [105.9063]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbSCl3]
_chemical_formula_sum '[Nb1 S1 Cl3]'
_cell_volume [691.4016]
_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  1  0.4624  0.2977  0.4997  1
  S  S1  1  0.6006  0.0608  0.5492  1
  Cl  Cl2  1  0.1990  0.1330  0.4132  1
  Cl  Cl3  1  0.2935  0.4432  0.5906  1
  Cl  Cl4  1  0.7632  0.5463  0.4472  1
]