data_[Nb4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.7229]
_cell_length_b [20.6448]
_cell_length_c [7.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbCl2]
_chemical_formula_sum '[Nb4 Cl8]'
_cell_volume [740.7395]
_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  2  0.4214  0.4985  0.7812  1
  Nb  Nb1  1  0.5000  0.4085  0.0000  1
  Nb  Nb2  1  0.5000  0.5885  0.5000  1
  Cl  Cl3  2  0.1357  0.4990  0.3322  1
  Cl  Cl4  2  0.3474  0.3862  0.6721  1
  Cl  Cl5  2  0.3916  0.6126  0.1760  1
  Cl  Cl6  1  0.0000  0.3685  0.0000  1
  Cl  Cl7  1  0.0000  0.6420  0.5000  1
]